N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 626630
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)C1c2nc[nH]c2CCN1)C
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C17H20N6O2/c1-22-12-4-3-10(7-13(12)23(2)17(22)25)8-19-16(24)15-14-11(5-6-18-15)20-9-21-14/h3-4,7,9,15,18H,5-6,8H2,1-2H3,(H,19,24)(H,20,21)
• InChIKey: WLPBMCNGMLBSSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.882531
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6156353
• LogD (pH = 7.4): -0.47645235
• Log P: -0.37652838
• 摩尔折射率: 92.5163 cm^3
• 极化性: 35.009487 Å^3
• 极化表面积: 93.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.35
• LOG S: -1.84
• 极化表面积: 96.74 Å^2
• 可自由旋转的化学键: 3