N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 744165
• 分子式: C18H15FN4O2
• 平均质量: 338.3357032
• 单一同位素质量: 338.11790396
• SMILES: C(=O)(c1cnc(nc1)c1ccncc1)NC(c1cc(c(cc1)O)F)C
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NC(c1ccc(c(c1)F)O)C
• InChI: InChI=1S/C18H15FN4O2/c1-11(13-2-3-16(24)15(19)8-13)23-18(25)14-9-21-17(22-10-14)12-4-6-20-7-5-12/h2-11,24H,1H3,(H,23,25)
• InChIKey: JORTUMGOBGEDQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-2-pyridin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.395257
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1789083
• LogD (pH = 7.4): 2.1397603
• Log P: 2.1814103
• 摩尔折射率: 101.1803 cm^3
• 极化性: 34.312138 Å^3
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.62
• LOG S: -2.47
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 4