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

• ChemBase编号: 431604
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: c1(c[nH]c2c1cccc2)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1c[nH]c2c1cccc2)CCc1ccccn1
• InChI: InChI=1S/C23H23N5O/c1-28(14-11-18-8-4-5-12-24-18)22-17(7-6-13-25-22)15-27-23(29)20-16-26-21-10-3-2-9-19(20)21/h2-10,12-13,16,26H,11,14-15H2,1H3,(H,27,29)
• InChIKey: GLALBORBMOUDIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.409047
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2160606
• LogD (pH = 7.4): 3.1505005
• Log P: 3.1809115
• 摩尔折射率: 114.9503 cm^3
• 极化性: 44.20911 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.05
• LOG S: -3.31
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7