N-(2,2-dimethyloxan-4-yl)-N-ethyl-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 699493
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)N(C2CC(OCC2)(C)C)CC)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)c1ccc(cc1)C)C1CCOC(C1)(C)C
• InChI: InChI=1S/C21H27N3O3/c1-5-24(16-10-11-27-21(3,4)12-16)20(26)17-13-22-18(23-19(17)25)15-8-6-14(2)7-9-15/h6-9,13,16H,5,10-12H2,1-4H3,(H,22,23,25)
• InChIKey: LWAJSTKIALLRPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-N-ethyl-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-N-ethyl-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-ethyl-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.784705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9730854
• LogD (pH = 7.4): 3.9729152
• Log P: 3.9730892
• 摩尔折射率: 116.6219 cm^3
• 极化性: 40.559452 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.22
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4