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3-[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-4-yl]-4-benzyl-4,5-dihydro-1H-1,2,4-triazol-5-one
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ChemBase ID:
866078
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Molecular Formular:
C19H23N7O
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Molecular Mass:
365.43222
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Monoisotopic Mass:
365.19640839
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SMILES and InChIs
SMILES:
n1(c(n[nH]c1=O)C1CCN(c2nc(nc(c2)C)N)CC1)Cc1ccccc1
Canonical SMILES:
Cc1cc(nc(n1)N)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
InChI:
InChI=1S/C19H23N7O/c1-13-11-16(22-18(20)21-13)25-9-7-15(8-10-25)17-23-24-19(27)26(17)12-14-5-3-2-4-6-14/h2-6,11,15H,7-10,12H2,1H3,(H,24,27)(H2,20,21,22)
InChIKey:
ICVLFYPCJUSOGT-UHFFFAOYSA-N
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Cite this record
CBID:866078 http://www.chembase.cn/molecule-866078.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-4-yl]-4-benzyl-4,5-dihydro-1H-1,2,4-triazol-5-one
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IUPAC Traditional name
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5-[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-4-yl]-4-benzyl-2H-1,2,4-triazol-3-one
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Synonyms
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5-[1-(2-amino-6-methyl-4-pyrimidinyl)-4-piperidinyl]-4-benzyl-2,4-dihydro-3H-1,2,4-triazol-3-one
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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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10.500626
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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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0.57555676
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LogD (pH = 7.4)
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1.7097701
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Log P
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2.4182143
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Molar Refractivity
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105.1154 cm3
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Polarizability
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38.53069 Å3
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Polar Surface Area
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99.74 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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0.86
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LOG S
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-2.6
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Polar Surface Area
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105.72 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