N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-4-hydroxy-2-(3-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 453555
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(c(C(=O)NCCCn2c(ncc2)CC)cnc1c1cc(ccc1)C)O
• Canonical SMILES: CCc1nccn1CCCNC(=O)c1cnc(nc1O)c1cccc(c1)C
• InChI: InChI=1S/C20H23N5O2/c1-3-17-21-9-11-25(17)10-5-8-22-19(26)16-13-23-18(24-20(16)27)15-7-4-6-14(2)12-15/h4,6-7,9,11-13H,3,5,8,10H2,1-2H3,(H,22,26)(H,23,24,27)
• InChIKey: ABTZRUOSLDITPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-4-hydroxy-2-(3-methylphenyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(2-ethylimidazol-1-yl)propyl]-4-hydroxy-2-(3-methylphenyl)pyrimidine-5-carboxamide
• 别名: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-4-hydroxy-2-(3-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.7956505
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6333842
• LogD (pH = 7.4): 3.507591
• Log P: 3.71247
• 摩尔折射率: 115.3176 cm^3
• 极化性: 39.56221 Å^3
• 极化表面积: 92.93 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: 5
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.97
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 7