N-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 517842
• 分子式: C19H17FN4O2
• 平均质量: 352.3622832
• 单一同位素质量: 352.13355402
• SMILES: c1(ncc(C(=O)NCC(c2c(F)cccc2)O)cn1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCC(c1ccccc1F)O
• InChI: InChI=1S/C19H17FN4O2/c20-16-9-5-4-8-15(16)17(25)12-21-18(26)13-10-22-19(23-11-13)24-14-6-2-1-3-7-14/h1-11,17,25H,12H2,(H,21,26)(H,22,23,24)
• InChIKey: FZBQAIZSXDANOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[2-(2-fluorophenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.707408
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.4795983
• LogD (pH = 7.4): 2.4796016
• Log P: 2.4796038
• 摩尔折射率: 95.9211 cm^3
• 极化性: 35.682625 Å^3
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.78
• LOG S: -3.29
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 6