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N-{1-[7-(2-cyclohexylacetyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-2-(dimethylamino)acetamide
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ChemBase ID:
341046
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Molecular Formular:
C23H40N6O2
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Molecular Mass:
432.6027
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Monoisotopic Mass:
432.32127455
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SMILES and InChIs
SMILES:
c1(n2c(nn1)CCN(C(=O)CC1CCCCC1)CC2)C(NC(=O)CN(C)C)CC(C)C
Canonical SMILES:
CC(CC(c1nnc2n1CCN(CC2)C(=O)CC1CCCCC1)NC(=O)CN(C)C)C
InChI:
InChI=1S/C23H40N6O2/c1-17(2)14-19(24-21(30)16-27(3)4)23-26-25-20-10-11-28(12-13-29(20)23)22(31)15-18-8-6-5-7-9-18/h17-19H,5-16H2,1-4H3,(H,24,30)
InChIKey:
AFFPSMWMPQKTRS-UHFFFAOYSA-N
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Cite this record
CBID:341046 http://www.chembase.cn/molecule-341046.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{1-[7-(2-cyclohexylacetyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-2-(dimethylamino)acetamide
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IUPAC Traditional name
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N-{1-[7-(2-cyclohexylacetyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-2-(dimethylamino)acetamide
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Synonyms
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N~1~-{1-[7-(cyclohexylacetyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-N~2~,N~2~-dimethylglycinamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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12.728636
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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-0.5330149
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LogD (pH = 7.4)
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1.1046978
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Log P
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1.4592036
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Molar Refractivity
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123.615 cm3
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Polarizability
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47.427265 Å3
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Polar Surface Area
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83.36 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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1
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Log P
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1.14
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LOG S
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-3.74
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Polar Surface Area
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83.36 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent