N-methyl-6-{[2-(pyridin-3-yl)ethyl]amino}-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 684081
• 分子式: C24H23N5O
• 平均质量: 397.47232
• 单一同位素质量: 397.19026038
• SMILES: C(=O)(c1cnc(NCCc2cnccc2)cc1)N(Cc1nc2c(cc1)cccc2)C
• Canonical SMILES: O=C(c1ccc(nc1)NCCc1cccnc1)N(Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C24H23N5O/c1-29(17-21-10-8-19-6-2-3-7-22(19)28-21)24(30)20-9-11-23(27-16-20)26-14-12-18-5-4-13-25-15-18/h2-11,13,15-16H,12,14,17H2,1H3,(H,26,27)
• InChIKey: ZXQGSLLOGNMAEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-{[2-(pyridin-3-yl)ethyl]amino}-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: N-methyl-6-{[2-(pyridin-3-yl)ethyl]amino}-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-methyl-6-{[2-(3-pyridinyl)ethyl]amino}-N-(2-quinolinylmethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4898794
• LogD (pH = 7.4): 2.8730626
• Log P: 2.879863
• 摩尔折射率: 118.5026 cm^3
• 极化性: 45.616966 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -5.87
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 7