2-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}-N-(2-fluoro-4-methylphenyl)acetamide

• ChemBase编号: 324835
• 分子式: C20H20FN5O
• 平均质量: 365.4041032
• 单一同位素质量: 365.16518851
• SMILES: n1c(c2c(nc(cc2)C)C)ccnc1NCC(=O)Nc1c(cc(cc1)C)F
• Canonical SMILES: O=C(Nc1ccc(cc1F)C)CNc1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C20H20FN5O/c1-12-4-7-18(16(21)10-12)25-19(27)11-23-20-22-9-8-17(26-20)15-6-5-13(2)24-14(15)3/h4-10H,11H2,1-3H3,(H,25,27)(H,22,23,26)
• InChIKey: AMVIJJOGXAQVND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}-N-(2-fluoro-4-methylphenyl)acetamide
• IUPAC传统名: 2-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}-N-(2-fluoro-4-methylphenyl)acetamide
• 别名: 2-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}-N-(2-fluoro-4-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.637146
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3583179
• LogD (pH = 7.4): 2.836417
• Log P: 2.8478518
• 摩尔折射率: 104.2719 cm^3
• 极化性: 39.148224 Å^3
• 极化表面积: 79.8 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: 4
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.33
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 5