4-hydroxy-N-methyl-2-(4-methylphenyl)-N-[3-(oxolan-2-yl)propyl]pyrimidine-5-carboxamide

• ChemBase编号: 679205
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c(nc(nc1)c1ccc(cc1)C)O)C(=O)N(CCCC1OCCC1)C
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N(CCCC1CCCO1)C
• InChI: InChI=1S/C20H25N3O3/c1-14-7-9-15(10-8-14)18-21-13-17(19(24)22-18)20(25)23(2)11-3-5-16-6-4-12-26-16/h7-10,13,16H,3-6,11-12H2,1-2H3,(H,21,22,24)
• InChIKey: HOFCKVGOQAFDTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-methyl-2-(4-methylphenyl)-N-[3-(oxolan-2-yl)propyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-methyl-2-(4-methylphenyl)-N-[3-(oxolan-2-yl)propyl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-methyl-2-(4-methylphenyl)-N-[3-(tetrahydrofuran-2-yl)propyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.790668
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0089536
• LogD (pH = 7.4): 4.0087857
• Log P: 4.0089574
• 摩尔折射率: 112.1055 cm^3
• 极化性: 38.71894 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: 1.76
• LOG S: -3.29
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6