N-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 333046
• 分子式: C18H15FN4O2
• 平均质量: 338.3357032
• 单一同位素质量: 338.11790396
• SMILES: c1(ncc(C(=O)NCC(c2c(F)cccc2)O)cn1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCC(c1ccccc1F)O
• InChI: InChI=1S/C18H15FN4O2/c19-15-6-2-1-5-14(15)16(24)11-23-18(25)13-9-21-17(22-10-13)12-4-3-7-20-8-12/h1-10,16,24H,11H2,(H,23,25)
• InChIKey: FWKQNTGSCKSHBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.976788
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4108108
• LogD (pH = 7.4): 1.4190247
• Log P: 1.4191318
• 摩尔折射率: 100.7431 cm^3
• 极化性: 34.326923 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: 1.11
• LOG S: -2.62
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 5