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

• ChemBase编号: 510557
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1(c(nc2c1nccc2)CCC(=O)Nc1n2c(nc1)CCCC2)C
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)CCc1nc2c(n1C)nccc2
• InChI: InChI=1S/C17H20N6O/c1-22-14(20-12-5-4-9-18-17(12)22)7-8-16(24)21-15-11-19-13-6-2-3-10-23(13)15/h4-5,9,11H,2-3,6-8,10H2,1H3,(H,21,24)
• InChIKey: QRLHPEFHWVWOPC-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-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}propanamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3-{3-methylimidazo[4,5-b]pyridin-2-yl}propanamide
• 别名: 3-(3-methyl-3H-imidazo[4,5-b]pyridin-2-yl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.821907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3226799
• LogD (pH = 7.4): 0.97367376
• Log P: 1.0043324
• 摩尔折射率: 90.314 cm^3
• 极化性: 34.46962 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.41
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4