4-hydroxy-N-(2-methoxyethyl)-2-(4-methylphenyl)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 680786
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(C(=O)N(CC2OCCC2)CCOC)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1O)c1ccc(cc1)C)CC1CCCO1
• InChI: InChI=1S/C20H25N3O4/c1-14-5-7-15(8-6-14)18-21-12-17(19(24)22-18)20(25)23(9-11-26-2)13-16-4-3-10-27-16/h5-8,12,16H,3-4,9-11,13H2,1-2H3,(H,21,22,24)
• InChIKey: FIYMWFQVNFEVQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-(2-methoxyethyl)-2-(4-methylphenyl)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-(2-methoxyethyl)-2-(4-methylphenyl)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-(2-methoxyethyl)-2-(4-methylphenyl)-N-(tetrahydrofuran-2-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.78361
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3412886
• LogD (pH = 7.4): 3.3411179
• Log P: 3.3412924
• 摩尔折射率: 113.639 cm^3
• 极化性: 39.423347 Å^3
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.77
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 7