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

• ChemBase编号: 704111
• 分子式: C15H17FN4O
• 平均质量: 288.3200832
• 单一同位素质量: 288.1386394
• SMILES: c1(nc(cc(n1)c1c(F)cccc1OC)N)N1CCCC1
• Canonical SMILES: COc1cccc(c1c1cc(N)nc(n1)N1CCCC1)F
• InChI: InChI=1S/C15H17FN4O/c1-21-12-6-4-5-10(16)14(12)11-9-13(17)19-15(18-11)20-7-2-3-8-20/h4-6,9H,2-3,7-8H2,1H3,(H2,17,18,19)
• InChIKey: ZAHZDLUENRGFNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8769627
• LogD (pH = 7.4): 3.0237577
• Log P: 3.0260007
• 摩尔折射率: 81.0956 cm^3
• 极化性: 30.579485 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: 3.0
• LOG S: -3.87
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 3