N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-6-(propan-2-yl)-1H-indole-2-carboxamide

• ChemBase编号: 365248
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1[nH]c2c(c1)ccc(c2)C(C)C
• Canonical SMILES: O=C(c1cc2c([nH]1)cc(cc2)C(C)C)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C19H22N4O/c1-12(2)13-6-7-14-10-16(21-15(14)9-13)19(24)22-18-11-20-17-5-3-4-8-23(17)18/h6-7,9-12,21H,3-5,8H2,1-2H3,(H,22,24)
• InChIKey: PUHUJIYFPFOYTO-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}-6-(propan-2-yl)-1H-indole-2-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-6-isopropyl-1H-indole-2-carboxamide
• 别名: 6-isopropyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.027463
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6602423
• LogD (pH = 7.4): 3.290301
• Log P: 3.3180363
• 摩尔折射率: 95.7881 cm^3
• 极化性: 36.897854 Å^3
• 极化表面积: 62.71 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: 2
• 质子供体: 2
• Log P: 2.7
• LOG S: -3.86
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 3