4-hydroxy-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-2-(4-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 472877
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(C(=O)N(CC2(CO)CCOCC2)C)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)c1cnc(nc1O)c1ccc(cc1)C)C
• InChI: InChI=1S/C20H25N3O4/c1-14-3-5-15(6-4-14)17-21-11-16(18(25)22-17)19(26)23(2)12-20(13-24)7-9-27-10-8-20/h3-6,11,24H,7-10,12-13H2,1-2H3,(H,21,22,25)
• InChIKey: WZBIXIJWCIENFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-2-(4-methylphenyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-2-(4-methylphenyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methyl-2-(4-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.790121
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.6596653
• LogD (pH = 7.4): 2.6594973
• Log P: 2.6596692
• 摩尔折射率: 113.8071 cm^3
• 极化性: 39.352024 Å^3
• 极化表面积: 95.78 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: 6
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.42
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 5