N-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-(4-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 839313
• 分子式: C21H20FN3O3
• 平均质量: 381.4002032
• 单一同位素质量: 381.14886974
• SMILES: c1(C(=O)N(Cc2ccc(F)cc2)CCO)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: OCCN(C(=O)c1cnc(nc1O)c1ccc(cc1)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H20FN3O3/c1-14-2-6-16(7-3-14)19-23-12-18(20(27)24-19)21(28)25(10-11-26)13-15-4-8-17(22)9-5-15/h2-9,12,26H,10-11,13H2,1H3,(H,23,24,27)
• InChIKey: NKPYSFQAPJEMSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-(4-methylphenyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-(4-methylphenyl)pyrimidine-5-carboxamide
• 别名: N-(4-fluorobenzyl)-4-hydroxy-N-(2-hydroxyethyl)-2-(4-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.781599
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.324503
• LogD (pH = 7.4): 4.3243313
• Log P: 4.3245068
• 摩尔折射率: 115.4621 cm^3
• 极化性: 39.42846 Å^3
• 极化表面积: 86.55 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: 5
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.97
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 6