N-ethyl-N,8-dimethyl-2-[2-(pyridin-4-yl)pyrimidin-5-yl]quinoline-4-carboxamide

• ChemBase编号: 702839
• 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)c1ccncc1)c(ccc2)C
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1cccc2C)c1cnc(nc1)c1ccncc1)C
• InChI: InChI=1S/C23H21N5O/c1-4-28(3)23(29)19-12-20(27-21-15(2)6-5-7-18(19)21)17-13-25-22(26-14-17)16-8-10-24-11-9-16/h5-14H,4H2,1-3H3
• InChIKey: ZMWNQKTURHEGQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N,8-dimethyl-2-[2-(pyridin-4-yl)pyrimidin-5-yl]quinoline-4-carboxamide
• IUPAC传统名: N-ethyl-N,8-dimethyl-2-[2-(pyridin-4-yl)pyrimidin-5-yl]quinoline-4-carboxamide
• 别名: N-ethyl-N,8-dimethyl-2-(2-pyridin-4-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): 3.458635
• LogD (pH = 7.4): 3.460986
• Log P: 3.461016
• 摩尔折射率: 123.3236 cm^3
• 极化性: 45.700974 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