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

• ChemBase编号: 668075
• 分子式: C23H21N5O
• 平均质量: 383.44574
• 单一同位素质量: 383.17461032
• SMILES: n1c2c(c(C(=O)NC(C)C)cc1c1cnc(nc1)c1ncccc1)cccc2C
• Canonical SMILES: CC(NC(=O)c1cc(nc2c1cccc2C)c1cnc(nc1)c1ccccn1)C
• InChI: InChI=1S/C23H21N5O/c1-14(2)27-23(29)18-11-20(28-21-15(3)7-6-8-17(18)21)16-12-25-22(26-13-16)19-9-4-5-10-24-19/h4-14H,1-3H3,(H,27,29)
• InChIKey: DJBASWPOYFOPME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-N-(propan-2-yl)-2-[2-(pyridin-2-yl)pyrimidin-5-yl]quinoline-4-carboxamide
• IUPAC传统名: N-isopropyl-8-methyl-2-[2-(pyridin-2-yl)pyrimidin-5-yl]quinoline-4-carboxamide
• 别名: N-isopropyl-8-methyl-2-(2-pyridin-2-ylpyrimidin-5-yl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.470172
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0229545
• LogD (pH = 7.4): 4.0230355
• Log P: 4.0230365
• 摩尔折射率: 122.4737 cm^3
• 极化性: 45.71063 Å^3
• 极化表面积: 80.66 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: 1
• Log P: 3.5
• LOG S: -4.98
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 4