N,8-dimethyl-N-(propan-2-yl)-2-[2-(pyridin-3-yl)pyrimidin-5-yl]quinoline-4-carboxamide

• ChemBase编号: 695706
• 分子式: C24H23N5O
• 平均质量: 397.47232
• 单一同位素质量: 397.19026038
• SMILES: c1(C(=O)N(C(C)C)C)c2c(nc(c1)c1cnc(nc1)c1cnccc1)c(ccc2)C
• Canonical SMILES: CC(N(C(=O)c1cc(nc2c1cccc2C)c1cnc(nc1)c1cccnc1)C)C
• InChI: InChI=1S/C24H23N5O/c1-15(2)29(4)24(30)20-11-21(28-22-16(3)7-5-9-19(20)22)18-13-26-23(27-14-18)17-8-6-10-25-12-17/h5-15H,1-4H3
• InChIKey: RIZWHKJPKZKSQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,8-dimethyl-N-(propan-2-yl)-2-[2-(pyridin-3-yl)pyrimidin-5-yl]quinoline-4-carboxamide
• IUPAC传统名: N-isopropyl-N,8-dimethyl-2-[2-(pyridin-3-yl)pyrimidin-5-yl]quinoline-4-carboxamide
• 别名: N-isopropyl-N,8-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): 3.8628898
• LogD (pH = 7.4): 3.8714006
• Log P: 3.8715105
• 摩尔折射率: 127.7424 cm^3
• 极化性: 47.549908 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: 2.65
• LOG S: -4.36
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 4