4-(3-chloro-4-fluorophenyl)-6-(methoxymethyl)pyrimidine

• ChemBase编号: 739864
• 分子式: C12H10ClFN2O
• 平均质量: 252.6720032
• 单一同位素质量: 252.04656885
• SMILES: c1(c2cc(c(cc2)F)Cl)ncnc(c1)COC
• Canonical SMILES: COCc1ncnc(c1)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C12H10ClFN2O/c1-17-6-9-5-12(16-7-15-9)8-2-3-11(14)10(13)4-8/h2-5,7H,6H2,1H3
• InChIKey: WQEHOPYGDQZMGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chloro-4-fluorophenyl)-6-(methoxymethyl)pyrimidine
• IUPAC传统名: 4-(3-chloro-4-fluorophenyl)-6-(methoxymethyl)pyrimidine
• 别名: 4-(3-chloro-4-fluorophenyl)-6-(methoxymethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7867937
• LogD (pH = 7.4): 2.786806
• Log P: 2.7868063
• 摩尔折射率: 63.5526 cm^3
• 极化性: 25.41607 Å^3
• 极化表面积: 35.01 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: 0
• Log P: 1.92
• LOG S: -2.68
• 极化表面积: 35.01 Å^2
• 可自由旋转的化学键: 3