2-(5-chloro-2-methoxypyridin-4-yl)-5-fluoro-4-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 571070
• 分子式: C14H14ClFN4O
• 平均质量: 308.7385632
• 单一同位素质量: 308.08401699
• SMILES: n1c(c2c(cnc(c2)OC)Cl)ncc(c1N1CCCC1)F
• Canonical SMILES: COc1ncc(c(c1)c1ncc(c(n1)N1CCCC1)F)Cl
• InChI: InChI=1S/C14H14ClFN4O/c1-21-12-6-9(10(15)7-17-12)13-18-8-11(16)14(19-13)20-4-2-3-5-20/h6-8H,2-5H2,1H3
• InChIKey: KTLZFTXTHSUAJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5084653
• LogD (pH = 7.4): 3.5095835
• Log P: 3.5095978
• 摩尔折射率: 90.0575 cm^3
• 极化性: 29.839842 Å^3
• 极化表面积: 51.14 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: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.99
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 3