6-methoxy-1-methyl-N-{2-[(pyridin-3-yl)amino]ethyl}-1H-indole-2-carboxamide

• ChemBase编号: 619346
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)NCCNc1cnccc1
• Canonical SMILES: COc1ccc2c(c1)n(C)c(c2)C(=O)NCCNc1cccnc1
• InChI: InChI=1S/C18H20N4O2/c1-22-16-11-15(24-2)6-5-13(16)10-17(22)18(23)21-9-8-20-14-4-3-7-19-12-14/h3-7,10-12,20H,8-9H2,1-2H3,(H,21,23)
• InChIKey: QMIOMVSGCZPKKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-1-methyl-N-{2-[(pyridin-3-yl)amino]ethyl}-1H-indole-2-carboxamide
• IUPAC传统名: 6-methoxy-1-methyl-N-[2-(pyridin-3-ylamino)ethyl]indole-2-carboxamide
• 别名: 6-methoxy-1-methyl-N-[2-(pyridin-3-ylamino)ethyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.925029
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9126973
• LogD (pH = 7.4): 1.1837752
• Log P: 1.1891567
• 摩尔折射率: 94.4829 cm^3
• 极化性: 36.166866 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: 0.14
• LOG S: -3.0
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6