N-{[2-(dimethylamino)pyridin-3-yl]methyl}-5-methoxy-3-methyl-1H-indole-2-carboxamide

• ChemBase编号: 461859
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)NCc1c(nccc1)N(C)C
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)NCc1cccnc1N(C)C
• InChI: InChI=1S/C19H22N4O2/c1-12-15-10-14(25-4)7-8-16(15)22-17(12)19(24)21-11-13-6-5-9-20-18(13)23(2)3/h5-10,22H,11H2,1-4H3,(H,21,24)
• InChIKey: PALRRZGSFQOKOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-5-methoxy-3-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-5-methoxy-3-methyl-1H-indole-2-carboxamide
• 别名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-5-methoxy-3-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.824989
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8854761
• LogD (pH = 7.4): 2.602906
• Log P: 2.6313775
• 摩尔折射率: 99.6993 cm^3
• 极化性: 38.009254 Å^3
• 极化表面积: 70.25 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: 3.46
• LOG S: -4.62
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5