4-hydroxy-N-methyl-2-(4-methylphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide

• ChemBase编号: 367447
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(c(nc(nc1)c1ccc(cc1)C)O)C(=O)N(CCOc1ccccc1)C
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N(CCOc1ccccc1)C
• InChI: InChI=1S/C21H21N3O3/c1-15-8-10-16(11-9-15)19-22-14-18(20(25)23-19)21(26)24(2)12-13-27-17-6-4-3-5-7-17/h3-11,14H,12-13H2,1-2H3,(H,22,23,25)
• InChIKey: NFLGNKUHSCGDTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-methyl-2-(4-methylphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-methyl-2-(4-methylphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-methyl-2-(4-methylphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.788764
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.74228
• LogD (pH = 7.4): 4.742111
• Log P: 4.7422833
• 摩尔折射率: 114.893 cm^3
• 极化性: 39.81763 Å^3
• 极化表面积: 75.55 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: 1
• Log P: 2.91
• LOG S: -4.33
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6