2-(2-aminopyrimidin-5-yl)-3,6-dimethyl-N-[1-(pyridin-3-yl)propan-2-yl]quinoline-4-carboxamide

• ChemBase编号: 647330
• 分子式: C24H24N6O
• 平均质量: 412.48696
• 单一同位素质量: 412.20115942
• SMILES: c1(C(=O)NC(Cc2cnccc2)C)c(c(nc2c1cc(cc2)C)c1cnc(nc1)N)C
• Canonical SMILES: CC(NC(=O)c1c(C)c(nc2c1cc(C)cc2)c1cnc(nc1)N)Cc1cccnc1
• InChI: InChI=1S/C24H24N6O/c1-14-6-7-20-19(9-14)21(16(3)22(30-20)18-12-27-24(25)28-13-18)23(31)29-15(2)10-17-5-4-8-26-11-17/h4-9,11-13,15H,10H2,1-3H3,(H,29,31)(H2,25,27,28)
• InChIKey: ICIRCHKYTONIDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminopyrimidin-5-yl)-3,6-dimethyl-N-[1-(pyridin-3-yl)propan-2-yl]quinoline-4-carboxamide
• IUPAC传统名: 2-(2-aminopyrimidin-5-yl)-3,6-dimethyl-N-[1-(pyridin-3-yl)propan-2-yl]quinoline-4-carboxamide
• 别名: 2-(2-aminopyrimidin-5-yl)-3,6-dimethyl-N-(1-methyl-2-pyridin-3-ylethyl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.633851
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.3120506
• LogD (pH = 7.4): 3.4022105
• Log P: 3.403522
• 摩尔折射率: 121.7412 cm^3
• 极化性: 47.86604 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: 2.54
• LOG S: -3.08
• 极化表面积: 106.68 Å^2
• 可自由旋转的化学键: 5