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

• ChemBase编号: 504467
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: c1(C(=O)N(Cc2ccc(F)cc2)CCC)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: CCCN(C(=O)c1cnc(nc1O)c1ccc(cc1)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H22FN3O2/c1-3-12-26(14-16-6-10-18(23)11-7-16)22(28)19-13-24-20(25-21(19)27)17-8-4-15(2)5-9-17/h4-11,13H,3,12,14H2,1-2H3,(H,24,25,27)
• InChIKey: RAAIARUWWVRQMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.783515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.8594413
• LogD (pH = 7.4): 5.85927
• Log P: 5.8594446
• 摩尔折射率: 118.4424 cm^3
• 极化性: 40.630997 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.89
• LOG S: -5.29
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6