N-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 561293
• 分子式: C18H15FN4O2
• 平均质量: 338.3357032
• 单一同位素质量: 338.11790396
• SMILES: n1c(c(C(=O)NCCc2ccc(F)cc2)cnc1c1cnccc1)O
• Canonical SMILES: Fc1ccc(cc1)CCNC(=O)c1cnc(nc1O)c1cccnc1
• InChI: InChI=1S/C18H15FN4O2/c19-14-5-3-12(4-6-14)7-9-21-17(24)15-11-22-16(23-18(15)25)13-2-1-8-20-10-13/h1-6,8,10-11H,7,9H2,(H,21,24)(H,22,23,25)
• InChIKey: SQJREPHAXCQCJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.751903
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3136077
• LogD (pH = 7.4): 3.3213003
• Log P: 3.3215904
• 摩尔折射率: 101.83 cm^3
• 极化性: 34.320683 Å^3
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.62
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 5