N-methyl-N-(quinolin-5-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 634452
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C18H19N5O/c1-23(10-12-4-2-6-14-13(12)5-3-8-19-14)18(24)17-16-15(7-9-20-17)21-11-22-16/h2-6,8,11,17,20H,7,9-10H2,1H3,(H,21,22)
• InChIKey: JDHPBSKUDQQGGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(quinolin-5-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-methyl-N-(quinolin-5-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-methyl-N-(5-quinolinylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.888797
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.543805
• LogD (pH = 7.4): 0.6365907
• Log P: 0.74264
• 摩尔折射率: 91.1657 cm^3
• 极化性: 36.327522 Å^3
• 极化表面积: 73.91 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: 2
• Log P: -0.44
• LOG S: -2.48
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3