N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}propanamide

• ChemBase编号: 366133
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1(c(nc2c1nccc2)CCC(=O)NCc1cc2c(c([nH]c2cc1)C)C)C
• Canonical SMILES: O=C(CCc1nc2c(n1C)nccc2)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C21H23N5O/c1-13-14(2)24-17-7-6-15(11-16(13)17)12-23-20(27)9-8-19-25-18-5-4-10-22-21(18)26(19)3/h4-7,10-11,24H,8-9,12H2,1-3H3,(H,23,27)
• InChIKey: LFSFNRIMONHTRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}propanamide
• IUPAC传统名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-{3-methylimidazo[4,5-b]pyridin-2-yl}propanamide
• 别名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-(3-methyl-3H-imidazo[4,5-b]pyridin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.734508
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5335956
• LogD (pH = 7.4): 2.5338452
• Log P: 2.5338485
• 摩尔折射率: 105.6038 cm^3
• 极化性: 41.767708 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.3
• LOG S: -4.91
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5