4-(2-fluoro-3-methoxyphenyl)-6-(pyrrolidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 441332
• 分子式: C15H17FN4O
• 平均质量: 288.3200832
• 单一同位素质量: 288.1386394
• SMILES: n1c(cc(nc1N)c1c(c(OC)ccc1)F)N1CCCC1
• Canonical SMILES: COc1cccc(c1F)c1cc(nc(n1)N)N1CCCC1
• InChI: InChI=1S/C15H17FN4O/c1-21-12-6-4-5-10(14(12)16)11-9-13(19-15(17)18-11)20-7-2-3-8-20/h4-6,9H,2-3,7-8H2,1H3,(H2,17,18,19)
• InChIKey: HVNWJFSTDKBIDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluoro-3-methoxyphenyl)-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(2-fluoro-3-methoxyphenyl)-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• 别名: 4-(2-fluoro-3-methoxyphenyl)-6-pyrrolidin-1-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.642723
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.530231
• LogD (pH = 7.4): 3.014217
• Log P: 3.0260007
• 摩尔折射率: 81.0956 cm^3
• 极化性: 30.576145 Å^3
• 极化表面积: 64.27 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: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.79
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 3