N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-hydroxy-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 384698
• 分子式: C16H17N7O3
• 平均质量: 355.35128
• 单一同位素质量: 355.13928744
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1cc(n2nnnc2)ccc1O
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1cc(ccc1O)n1cnnn1
• InChI: InChI=1S/C16H17N7O3/c1-10-7-11(2)22(16(26)19-10)6-5-17-15(25)13-8-12(3-4-14(13)24)23-9-18-20-21-23/h3-4,7-9,24H,5-6H2,1-2H3,(H,17,25)
• InChIKey: NGXBKEDEDKXPKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-hydroxy-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-2-hydroxy-5-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-2-hydroxy-5-(1H-tetrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.647208
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.29500616
• LogD (pH = 7.4): 0.27156797
• Log P: 0.2953137
• 摩尔折射率: 97.251 cm^3
• 极化性: 34.878036 Å^3
• 极化表面积: 125.6 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: 7
• 质子供体: 2
• Log P: -0.25
• LOG S: -2.31
• 极化表面积: 127.82 Å^2
• 可自由旋转的化学键: 5