N-[(2-chloro-6-fluorophenyl)methyl]-5-methanesulfonyl-2-methylpyrimidin-4-amine

• ChemBase编号: 357048
• 分子式: C13H13ClFN3O2S
• 平均质量: 329.7776232
• 单一同位素质量: 329.04010357
• SMILES: S(=O)(=O)(c1c(nc(nc1)C)NCc1c(F)cccc1Cl)C
• Canonical SMILES: Cc1ncc(c(n1)NCc1c(F)cccc1Cl)S(=O)(=O)C
• InChI: InChI=1S/C13H13ClFN3O2S/c1-8-16-7-12(21(2,19)20)13(18-8)17-6-9-10(14)4-3-5-11(9)15/h3-5,7H,6H2,1-2H3,(H,16,17,18)
• InChIKey: BIMNIEZHRBNBHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-5-methanesulfonyl-2-methylpyrimidin-4-amine
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-5-methanesulfonyl-2-methylpyrimidin-4-amine
• 别名: N-(2-chloro-6-fluorobenzyl)-2-methyl-5-(methylsulfonyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.550467
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.031057
• LogD (pH = 7.4): 2.0313358
• Log P: 2.0313394
• 摩尔折射率: 81.4914 cm^3
• 极化性: 30.536007 Å^3
• 极化表面积: 71.95 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: 1
• Log P: 2.25
• LOG S: -3.94
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 4