4-hydroxy-N-[1-(1H-imidazol-1-yl)butan-2-yl]-2-(4-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 583425
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(c(C(=O)NC(Cn2cncc2)CC)cnc1c1ccc(cc1)C)O
• Canonical SMILES: CCC(NC(=O)c1cnc(nc1O)c1ccc(cc1)C)Cn1cncc1
• InChI: InChI=1S/C19H21N5O2/c1-3-15(11-24-9-8-20-12-24)22-18(25)16-10-21-17(23-19(16)26)14-6-4-13(2)5-7-14/h4-10,12,15H,3,11H2,1-2H3,(H,22,25)(H,21,23,26)
• InChIKey: YQZWFAIISFVZPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[1-(1H-imidazol-1-yl)butan-2-yl]-2-(4-methylphenyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[1-(imidazol-1-yl)butan-2-yl]-2-(4-methylphenyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[1-(1H-imidazol-1-ylmethyl)propyl]-2-(4-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.796219
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.007627
• LogD (pH = 7.4): 3.5810163
• Log P: 3.6562817
• 摩尔折射率: 110.3274 cm^3
• 极化性: 37.79837 Å^3
• 极化表面积: 92.93 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: 2
• Log P: 2.52
• LOG S: -3.91
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6