2-(5-chloro-2-methoxypyridin-4-yl)-5-fluoro-N,N-dimethylpyrimidin-4-amine

• ChemBase编号: 429918
• 分子式: C12H12ClFN4O
• 平均质量: 282.7012832
• 单一同位素质量: 282.06836692
• SMILES: n1c(c2c(cnc(c2)OC)Cl)ncc(c1N(C)C)F
• Canonical SMILES: COc1ncc(c(c1)c1ncc(c(n1)N(C)C)F)Cl
• InChI: InChI=1S/C12H12ClFN4O/c1-18(2)12-9(14)6-16-11(17-12)7-4-10(19-3)15-5-8(7)13/h4-6H,1-3H3
• InChIKey: HTAUAHWTKBVCJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloro-2-methoxypyridin-4-yl)-5-fluoro-N,N-dimethylpyrimidin-4-amine
• IUPAC传统名: 2-(5-chloro-2-methoxypyridin-4-yl)-5-fluoro-N,N-dimethylpyrimidin-4-amine
• 别名: 2-(5-chloro-2-methoxypyridin-4-yl)-5-fluoro-N,N-dimethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1332493
• LogD (pH = 7.4): 3.1345081
• Log P: 3.1345243
• 摩尔折射率: 82.5165 cm^3
• 极化性: 26.896618 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.73
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 3