N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 657179
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1cc2c(n(cn2)C)nc1
• Canonical SMILES: O=C(c1cnc2c(c1)ncn2C)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C15H16N6O/c1-20-9-18-11-6-10(7-17-14(11)20)15(22)19-13-8-16-12-4-2-3-5-21(12)13/h6-9H,2-5H2,1H3,(H,19,22)
• InChIKey: WPHSYXMTUFRBAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3-methylimidazo[4,5-b]pyridine-6-carboxamide
• 别名: 3-methyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.591623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.048712634
• LogD (pH = 7.4): 0.68537986
• Log P: 0.7139879
• 摩尔折射率: 82.2362 cm^3
• 极化性: 30.777216 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.08
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 2