3,4,7-trimethyl-N-{2-[(pyridin-3-yl)amino]ethyl}-1H-indole-2-carboxamide

• ChemBase编号: 327379
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)NCCNc1cnccc1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)c(C)ccc2C)NCCNc1cccnc1
• InChI: InChI=1S/C19H22N4O/c1-12-6-7-13(2)17-16(12)14(3)18(23-17)19(24)22-10-9-21-15-5-4-8-20-11-15/h4-8,11,21,23H,9-10H2,1-3H3,(H,22,24)
• InChIKey: RPYMCTCDTTYTOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,7-trimethyl-N-{2-[(pyridin-3-yl)amino]ethyl}-1H-indole-2-carboxamide
• IUPAC传统名: 3,4,7-trimethyl-N-[2-(pyridin-3-ylamino)ethyl]-1H-indole-2-carboxamide
• 别名: 3,4,7-trimethyl-N-[2-(3-pyridinylamino)ethyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.238152
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.3869567
• LogD (pH = 7.4): 2.6580346
• Log P: 2.6634161
• 摩尔折射率: 98.2466 cm^3
• 极化性: 37.197712 Å^3
• 极化表面积: 69.81 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: 2
• 质子供体: 3
• Log P: 2.6
• LOG S: -3.77
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5