4-hydroxy-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-(4-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 844537
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1c(c(C(=O)N[C@@H](CC(C)C)CO)cnc1c1ccc(cc1)C)O
• Canonical SMILES: OC[C@@H](NC(=O)c1cnc(nc1O)c1ccc(cc1)C)CC(C)C
• InChI: InChI=1S/C18H23N3O3/c1-11(2)8-14(10-22)20-17(23)15-9-19-16(21-18(15)24)13-6-4-12(3)5-7-13/h4-7,9,11,14,22H,8,10H2,1-3H3,(H,20,23)(H,19,21,24)/t14-/m0/s1
• InChIKey: JIHWTUNFQVBDPA-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-(4-methylphenyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-(4-methylphenyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[(1S)-1-(hydroxymethyl)-3-methylbutyl]-2-(4-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.79442
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.847978
• LogD (pH = 7.4): 3.8478117
• Log P: 3.8479817
• 摩尔折射率: 103.8288 cm^3
• 极化性: 35.69287 Å^3
• 极化表面积: 95.34 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: 3
• Log P: 3.03
• LOG S: -4.19
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 6