4-hydroxy-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N-methyl-2-(4-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 369423
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C(=O)N(CC2(CO)CCCC2)C)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: OCC1(CCCC1)CN(C(=O)c1cnc(nc1O)c1ccc(cc1)C)C
• InChI: InChI=1S/C20H25N3O3/c1-14-5-7-15(8-6-14)17-21-11-16(18(25)22-17)19(26)23(2)12-20(13-24)9-3-4-10-20/h5-8,11,24H,3-4,9-10,12-13H2,1-2H3,(H,21,22,25)
• InChIKey: JYVDFIZAIQAKLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N-methyl-2-(4-methylphenyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N-methyl-2-(4-methylphenyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N-methyl-2-(4-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.790124
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.911089
• LogD (pH = 7.4): 3.9109206
• Log P: 3.9110928
• 摩尔折射率: 111.6576 cm^3
• 极化性: 38.646744 Å^3
• 极化表面积: 86.55 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: 2
• Log P: 1.86
• LOG S: -3.38
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 5