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

• ChemBase编号: 404230
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c12[nH]c(c(c2cccc1C(=O)NCCNc1cnccc1)C)C
• Canonical SMILES: O=C(c1cccc2c1[nH]c(c2C)C)NCCNc1cccnc1
• InChI: InChI=1S/C18H20N4O/c1-12-13(2)22-17-15(12)6-3-7-16(17)18(23)21-10-9-20-14-5-4-8-19-11-14/h3-8,11,20,22H,9-10H2,1-2H3,(H,21,23)
• InChIKey: GESVYUNTCYZGKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.850376
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6396723
• LogD (pH = 7.4): 1.9107518
• Log P: 1.9161334
• 摩尔折射率: 93.4364 cm^3
• 极化性: 35.426857 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: 1.12
• LOG S: -2.41
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5