N-cyclohexyl-N-ethyl-4-hydroxy-2-(phenoxymethyl)pyrimidine-5-carboxamide

• ChemBase编号: 551308
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C(=O)N(C2CCCCC2)CC)c(nc(nc1)COc1ccccc1)O
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)COc1ccccc1)C1CCCCC1
• InChI: InChI=1S/C20H25N3O3/c1-2-23(15-9-5-3-6-10-15)20(25)17-13-21-18(22-19(17)24)14-26-16-11-7-4-8-12-16/h4,7-8,11-13,15H,2-3,5-6,9-10,14H2,1H3,(H,21,22,24)
• InChIKey: GGOWIKUGTBSFPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-ethyl-4-hydroxy-2-(phenoxymethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-cyclohexyl-N-ethyl-4-hydroxy-2-(phenoxymethyl)pyrimidine-5-carboxamide
• 别名: N-cyclohexyl-N-ethyl-4-hydroxy-2-(phenoxymethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.564182
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.334915
• LogD (pH = 7.4): 4.3346295
• Log P: 4.3349185
• 摩尔折射率: 100.2378 cm^3
• 极化性: 38.104225 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: 2.86
• LOG S: -4.23
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6