2-(2-aminopyrimidin-5-yl)-N-[2-methyl-1-(pyridin-3-yl)propyl]quinoline-4-carboxamide

• ChemBase编号: 481091
• 分子式: C23H22N6O
• 平均质量: 398.46038
• 单一同位素质量: 398.18550935
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1cnc(nc1)N)NC(c1cnccc1)C(C)C
• Canonical SMILES: CC(C(c1cccnc1)NC(=O)c1cc(nc2c1cccc2)c1cnc(nc1)N)C
• InChI: InChI=1S/C23H22N6O/c1-14(2)21(15-6-5-9-25-11-15)29-22(30)18-10-20(16-12-26-23(24)27-13-16)28-19-8-4-3-7-17(18)19/h3-14,21H,1-2H3,(H,29,30)(H2,24,26,27)
• InChIKey: OQWDYDFBHZUYGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminopyrimidin-5-yl)-N-[2-methyl-1-(pyridin-3-yl)propyl]quinoline-4-carboxamide
• IUPAC传统名: 2-(2-aminopyrimidin-5-yl)-N-[2-methyl-1-(pyridin-3-yl)propyl]quinoline-4-carboxamide
• 别名: 2-(2-aminopyrimidin-5-yl)-N-(2-methyl-1-pyridin-3-ylpropyl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.181046
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.9061987
• LogD (pH = 7.4): 2.9745512
• Log P: 2.9755132
• 摩尔折射率: 115.8994 cm^3
• 极化性: 46.180553 Å^3
• 极化表面积: 106.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.98
• LOG S: -3.35
• 极化表面积: 106.68 Å^2
• 可自由旋转的化学键: 5