4-hydroxy-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]-2-(phenoxymethyl)pyrimidine-5-carboxamide

• ChemBase编号: 474922
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(C(=O)NC(c2n(ccn2)C)CCC)c(nc(nc1)COc1ccccc1)O
• Canonical SMILES: CCCC(c1nccn1C)NC(=O)c1cnc(nc1O)COc1ccccc1
• InChI: InChI=1S/C20H23N5O3/c1-3-7-16(18-21-10-11-25(18)2)23-19(26)15-12-22-17(24-20(15)27)13-28-14-8-5-4-6-9-14/h4-6,8-12,16H,3,7,13H2,1-2H3,(H,23,26)(H,22,24,27)
• InChIKey: BIPKTLVWALUNKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]-2-(phenoxymethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[1-(1-methylimidazol-2-yl)butyl]-2-(phenoxymethyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]-2-(phenoxymethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Log P: 3.4628775
• 摩尔折射率: 104.9883 cm^3
• 极化性: 39.652706 Å^3
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 10.56538
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.9331346
• LogD (pH = 7.4): 3.4469535

Provided by Chembridge

• Log P: 2.24
• LOG S: -3.89
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 2