2-(2-aminopyrimidin-5-yl)-N,N,3,6-tetramethylquinoline-4-carboxamide

• ChemBase编号: 469887
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(c(c(nc2c1cc(cc2)C)c1cnc(nc1)N)C)C(=O)N(C)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)N(C)C)c(c(n2)c1cnc(nc1)N)C
• InChI: InChI=1S/C18H19N5O/c1-10-5-6-14-13(7-10)15(17(24)23(3)4)11(2)16(22-14)12-8-20-18(19)21-9-12/h5-9H,1-4H3,(H2,19,20,21)
• InChIKey: DPRXEVOMJAIKDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminopyrimidin-5-yl)-N,N,3,6-tetramethylquinoline-4-carboxamide
• IUPAC传统名: 2-(2-aminopyrimidin-5-yl)-N,N,3,6-tetramethylquinoline-4-carboxamide
• 别名: 2-(2-aminopyrimidin-5-yl)-N,N,3,6-tetramethylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.322767
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4142487
• LogD (pH = 7.4): 2.4151497
• Log P: 2.4151611
• 摩尔折射率: 95.0084 cm^3
• 极化性: 37.319763 Å^3
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.68
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 2