N-ethyl-4-hydroxy-2-(4-methylphenyl)-N-(oxan-4-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 490664
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C(=O)N(CC2CCOCC2)CC)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)c1ccc(cc1)C)CC1CCOCC1
• InChI: InChI=1S/C20H25N3O3/c1-3-23(13-15-8-10-26-11-9-15)20(25)17-12-21-18(22-19(17)24)16-6-4-14(2)5-7-16/h4-7,12,15H,3,8-11,13H2,1-2H3,(H,21,22,24)
• InChIKey: AFCJRAYYKFCAKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-hydroxy-2-(4-methylphenyl)-N-(oxan-4-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-ethyl-4-hydroxy-2-(4-methylphenyl)-N-(oxan-4-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-ethyl-4-hydroxy-2-(4-methylphenyl)-N-(tetrahydro-2H-pyran-4-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.787649
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8359349
• LogD (pH = 7.4): 3.8357656
• Log P: 3.8359385
• 摩尔折射率: 112.3829 cm^3
• 极化性: 38.71892 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.46
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5