3,5,7-trimethyl-N-{2-[(pyridin-3-yl)amino]ethyl}-1H-indole-2-carboxamide

• ChemBase编号: 597758
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)NCCNc1cnccc1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)NCCNc1cccnc1
• InChI: InChI=1S/C19H22N4O/c1-12-9-13(2)17-16(10-12)14(3)18(23-17)19(24)22-8-7-21-15-5-4-6-20-11-15/h4-6,9-11,21,23H,7-8H2,1-3H3,(H,22,24)
• InChIKey: YEXONEXJGJNAGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5,7-trimethyl-N-{2-[(pyridin-3-yl)amino]ethyl}-1H-indole-2-carboxamide
• IUPAC传统名: 3,5,7-trimethyl-N-[2-(pyridin-3-ylamino)ethyl]-1H-indole-2-carboxamide
• 别名: 3,5,7-trimethyl-N-[2-(3-pyridinylamino)ethyl]-1H-indole-2-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -3.77
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 3
• Log P: 2.6

JChem

• 摩尔折射率: 98.2466 cm^3
• 极化性: 37.197346 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
• Acid pKa: 14.094101
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.3869567
• LogD (pH = 7.4): 2.6580343
• Log P: 2.6634161