4-hydroxy-N-(2-methoxybutyl)-2-(4-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 329017
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1c(c(C(=O)NCC(OC)CC)cnc1c1ccc(cc1)C)O
• Canonical SMILES: CCC(CNC(=O)c1cnc(nc1O)c1ccc(cc1)C)OC
• InChI: InChI=1S/C17H21N3O3/c1-4-13(23-3)9-19-16(21)14-10-18-15(20-17(14)22)12-7-5-11(2)6-8-12/h5-8,10,13H,4,9H2,1-3H3,(H,19,21)(H,18,20,22)
• InChIKey: WWQYGRYBFAKAGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.794892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6926873
• LogD (pH = 7.4): 3.692521
• Log P: 3.6926908
• 摩尔折射率: 99.4304 cm^3
• 极化性: 33.92534 Å^3
• 极化表面积: 84.34 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: 2.65
• LOG S: -3.76
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 6