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

• ChemBase编号: 332350
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)Nc1n2c(nc1)CCCC2
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C18H20N4O2/c1-11-13-9-12(24-2)6-7-14(13)20-17(11)18(23)21-16-10-19-15-5-3-4-8-22(15)16/h6-7,9-10,20H,3-5,8H2,1-2H3,(H,21,23)
• InChIKey: VXEBZMFYCLTADS-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}-5-methoxy-3-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-methoxy-3-methyl-1H-indole-2-carboxamide
• 别名: 5-methoxy-3-methyl-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: 13.336153
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7710924
• LogD (pH = 7.4): 2.4010634
• Log P: 2.4287772
• 摩尔折射率: 93.1017 cm^3
• 极化性: 35.722027 Å^3
• 极化表面积: 71.94 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: 3
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.05
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 3