N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-5-methanesulfonyl-2-methylpyrimidin-4-amine

• ChemBase编号: 709655
• 分子式: C16H20FN3O3S
• 平均质量: 353.4117032
• 单一同位素质量: 353.12094074
• SMILES: c1(c(S(=O)(=O)C)cnc(n1)C)NC(c1cc(c(cc1)OCC)F)C
• Canonical SMILES: CCOc1ccc(cc1F)C(Nc1nc(C)ncc1S(=O)(=O)C)C
• InChI: InChI=1S/C16H20FN3O3S/c1-5-23-14-7-6-12(8-13(14)17)10(2)19-16-15(24(4,21)22)9-18-11(3)20-16/h6-10H,5H2,1-4H3,(H,18,19,20)
• InChIKey: JCJRMSDMVSLAAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-5-methanesulfonyl-2-methylpyrimidin-4-amine
• IUPAC传统名: N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-5-methanesulfonyl-2-methylpyrimidin-4-amine
• 别名: N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-2-methyl-5-(methylsulfonyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.321861
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.031076
• LogD (pH = 7.4): 2.0313423
• Log P: 2.0313456
• 摩尔折射率: 92.3172 cm^3
• 极化性: 34.79555 Å^3
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.41
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 6