2-(2-aminopyrimidin-5-yl)-5,7-dimethyl-N-(1,1,1-trifluoropropan-2-yl)quinoline-4-carboxamide

• ChemBase编号: 833676
• 分子式: C19H18F3N5O
• 平均质量: 389.3743296
• 单一同位素质量: 389.14634488
• SMILES: c1(C(=O)NC(C(F)(F)F)C)c2c(nc(c1)c1cnc(nc1)N)cc(cc2C)C
• Canonical SMILES: Nc1ncc(cn1)c1nc2cc(C)cc(c2c(c1)C(=O)NC(C(F)(F)F)C)C
• InChI: InChI=1S/C19H18F3N5O/c1-9-4-10(2)16-13(17(28)26-11(3)19(20,21)22)6-14(27-15(16)5-9)12-7-24-18(23)25-8-12/h4-8,11H,1-3H3,(H,26,28)(H2,23,24,25)
• InChIKey: SRLYRXHPRMLOAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminopyrimidin-5-yl)-5,7-dimethyl-N-(1,1,1-trifluoropropan-2-yl)quinoline-4-carboxamide
• IUPAC传统名: 2-(2-aminopyrimidin-5-yl)-5,7-dimethyl-N-(1,1,1-trifluoropropan-2-yl)quinoline-4-carboxamide
• 别名: 2-(2-aminopyrimidin-5-yl)-5,7-dimethyl-N-(2,2,2-trifluoro-1-methylethyl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.229015
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5619824
• LogD (pH = 7.4): 3.5631416
• Log P: 3.5631564
• 摩尔折射率: 99.9806 cm^3
• 极化性: 38.26251 Å^3
• 极化表面积: 93.79 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: 4
• 质子供体: 2
• Log P: 3.87
• LOG S: -5.34
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 3