N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1H-indole-6-carboxamide

• ChemBase编号: 338115
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: c1(c(CNC(=O)c2cc3[nH]ccc3cc2)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1ccc2c(c1)[nH]cc2)CCc1ccccn1
• InChI: InChI=1S/C23H23N5O/c1-28(14-10-20-6-2-3-11-24-20)22-19(5-4-12-26-22)16-27-23(29)18-8-7-17-9-13-25-21(17)15-18/h2-9,11-13,15,25H,10,14,16H2,1H3,(H,27,29)
• InChIKey: MXDYVHDVJFUMCO-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-6-carboxamide
• IUPAC传统名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1H-indole-6-carboxamide
• 别名: N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.68947
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2160606
• LogD (pH = 7.4): 3.1505044
• Log P: 3.1809115
• 摩尔折射率: 114.9503 cm^3
• 极化性: 44.204266 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: 2.66
• LOG S: -2.98
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7