N-ethyl-N,7-dimethyl-2-[2-(pyridin-3-yl)pyrimidin-5-yl]quinoline-4-carboxamide

• ChemBase编号: 712742
• 分子式: C23H21N5O
• 平均质量: 383.44574
• 单一同位素质量: 383.17461032
• SMILES: c1(C(=O)N(CC)C)c2c(nc(c1)c1cnc(nc1)c1cnccc1)cc(cc2)C
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1ccc(c2)C)c1cnc(nc1)c1cccnc1)C
• InChI: InChI=1S/C23H21N5O/c1-4-28(3)23(29)19-11-20(27-21-10-15(2)7-8-18(19)21)17-13-25-22(26-14-17)16-6-5-9-24-12-16/h5-14H,4H2,1-3H3
• InChIKey: LTKPIJLWAMSYAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N,7-dimethyl-2-[2-(pyridin-3-yl)pyrimidin-5-yl]quinoline-4-carboxamide
• IUPAC传统名: N-ethyl-N,7-dimethyl-2-[2-(pyridin-3-yl)pyrimidin-5-yl]quinoline-4-carboxamide
• 别名: N-ethyl-N,7-dimethyl-2-(2-pyridin-3-ylpyrimidin-5-yl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4523416
• LogD (pH = 7.4): 3.4609053
• Log P: 3.461016
• 摩尔折射率: 123.3236 cm^3
• 极化性: 45.70196 Å^3
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.99
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 4