4-hydroxy-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(3-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 523981
• 分子式: C16H17N7O2S
• 平均质量: 371.41688
• 单一同位素质量: 371.11644382
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1c(nc(nc1)c1cc(ccc1)C)O
• Canonical SMILES: Cc1cccc(c1)c1ncc(c(n1)O)C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C16H17N7O2S/c1-10-4-3-5-11(8-10)13-18-9-12(15(25)19-13)14(24)17-6-7-26-16-20-21-22-23(16)2/h3-5,8-9H,6-7H2,1-2H3,(H,17,24)(H,18,19,25)
• InChIKey: MYPLMTDSVNQDPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(3-methylphenyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(3-methylphenyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-(3-methylphenyl)-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.791938
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.1310666
• LogD (pH = 7.4): 3.130899
• Log P: 3.1310701
• 摩尔折射率: 123.4451 cm^3
• 极化性: 37.252964 Å^3
• 极化表面积: 118.71 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: 7
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.7
• 极化表面积: 118.71 Å^2
• 可自由旋转的化学键: 6