N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 583498
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(nc2c(n1C)ccc(C(=O)Nc1n3c(nc1)CCCC3)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C20H24N6O2/c1-24-16-6-5-14(12-15(16)22-20(24)25-8-10-28-11-9-25)19(27)23-18-13-21-17-4-2-3-7-26(17)18/h5-6,12-13H,2-4,7-11H2,1H3,(H,23,27)
• InChIKey: KVRJURUJDYVELG-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}-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-methyl-2-(morpholin-4-yl)-1,3-benzodiazole-5-carboxamide
• 别名: 1-methyl-2-morpholin-4-yl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.426758
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3730451
• LogD (pH = 7.4): 2.1078937
• Log P: 2.1379917
• 摩尔折射率: 107.4169 cm^3
• 极化性: 40.778976 Å^3
• 极化表面积: 77.21 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: 1
• Log P: 1.25
• LOG S: -3.04
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 3