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4-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
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ChemBase ID:
320346
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Molecular Formular:
C19H29N7
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Molecular Mass:
355.48046
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Monoisotopic Mass:
355.24844396
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SMILES and InChIs
SMILES:
c1(nc(nc2c1CCNCC2)N)N1CCC(CCn2c(ncc2)C)CC1
Canonical SMILES:
Nc1nc(N2CCC(CC2)CCn2ccnc2C)c2c(n1)CCNCC2
InChI:
InChI=1S/C19H29N7/c1-14-22-9-13-25(14)10-4-15-5-11-26(12-6-15)18-16-2-7-21-8-3-17(16)23-19(20)24-18/h9,13,15,21H,2-8,10-12H2,1H3,(H2,20,23,24)
InChIKey:
UEFTWNNRVGDYJR-UHFFFAOYSA-N
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Cite this record
CBID:320346 http://www.chembase.cn/molecule-320346.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
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IUPAC Traditional name
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4-{4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
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Synonyms
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4-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine
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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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17.577894
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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-3.2589512
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LogD (pH = 7.4)
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-1.0329155
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Log P
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1.3841878
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Molar Refractivity
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106.1548 cm3
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Polarizability
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39.076492 Å3
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Polar Surface Area
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84.89 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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2
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Log P
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0.54
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LOG S
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-1.25
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Polar Surface Area
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84.89 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent