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

• ChemBase编号: 563466
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: n1(c(c(c2c1c(ccc2)C)C)C(=O)NCCNc1cnccc1)C
• Canonical SMILES: O=C(c1c(C)c2c(n1C)c(C)ccc2)NCCNc1cccnc1
• InChI: InChI=1S/C19H22N4O/c1-13-6-4-8-16-14(2)18(23(3)17(13)16)19(24)22-11-10-21-15-7-5-9-20-12-15/h4-9,12,21H,10-11H2,1-3H3,(H,22,24)
• InChIKey: XRMXRSAFSCFQOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.698341
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0972114
• LogD (pH = 7.4): 2.3682892
• Log P: 2.3736708
• 摩尔折射率: 98.1021 cm^3
• 极化性: 37.19506 Å^3
• 极化表面积: 58.95 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: 2
• Log P: 1.15
• LOG S: -2.53
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5