5-fluoro-2-(2-fluoro-3-methylphenyl)-4-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 581017
• 分子式: C15H15F2N3
• 平均质量: 275.2965064
• 单一同位素质量: 275.12340394
• SMILES: n1c(c2c(c(ccc2)C)F)ncc(c1N1CCCC1)F
• Canonical SMILES: Fc1cnc(nc1N1CCCC1)c1cccc(c1F)C
• InChI: InChI=1S/C15H15F2N3/c1-10-5-4-6-11(13(10)17)14-18-9-12(16)15(19-14)20-7-2-3-8-20/h4-6,9H,2-3,7-8H2,1H3
• InChIKey: LFGIHVOSEZKITQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-(2-fluoro-3-methylphenyl)-4-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 5-fluoro-2-(2-fluoro-3-methylphenyl)-4-(pyrrolidin-1-yl)pyrimidine
• 别名: 5-fluoro-2-(2-fluoro-3-methylphenyl)-4-pyrrolidin-1-ylpyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3946896
• LogD (pH = 7.4): 4.395651
• Log P: 4.3956633
• 摩尔折射率: 85.8905 cm^3
• 极化性: 27.694506 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.74
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 2