5-methoxy-1,2-dimethyl-N-{2-[(pyridin-3-yl)amino]ethyl}-1H-indole-3-carboxamide

• ChemBase编号: 831886
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)NCCNc1cnccc1
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)NCCNc1cccnc1)c(n2C)C
• InChI: InChI=1S/C19H22N4O2/c1-13-18(16-11-15(25-3)6-7-17(16)23(13)2)19(24)22-10-9-21-14-5-4-8-20-12-14/h4-8,11-12,21H,9-10H2,1-3H3,(H,22,24)
• InChIKey: NNSNKINHPDYBFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1,2-dimethyl-N-{2-[(pyridin-3-yl)amino]ethyl}-1H-indole-3-carboxamide
• IUPAC传统名: 5-methoxy-1,2-dimethyl-N-[2-(pyridin-3-ylamino)ethyl]indole-3-carboxamide
• 别名: 5-methoxy-1,2-dimethyl-N-[2-(pyridin-3-ylamino)ethyl]-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.61634
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1922556
• LogD (pH = 7.4): 1.4633353
• Log P: 1.4687169
• 摩尔折射率: 99.7551 cm^3
• 极化性: 37.930737 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.5
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6