3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}propanamide

• ChemBase编号: 486845
• 分子式: C13H19N7O2S
• 平均质量: 337.40066
• 单一同位素质量: 337.13209388
• SMILES: c1(n(nnn1)C)SCCNC(=O)CCc1c(nc(nc1C)O)C
• Canonical SMILES: O=C(CCc1c(C)nc(nc1C)O)NCCSc1nnnn1C
• InChI: InChI=1S/C13H19N7O2S/c1-8-10(9(2)16-12(22)15-8)4-5-11(21)14-6-7-23-13-17-18-19-20(13)3/h4-7H2,1-3H3,(H,14,21)(H,15,16,22)
• InChIKey: VGLZAKAOXRTVGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}propanamide
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}propanamide
• 别名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.349315
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.42070854
• LogD (pH = 7.4): 0.42071483
• Log P: 0.4207154
• 摩尔折射率: 100.4607 cm^3
• 极化性: 32.7071 Å^3
• 极化表面积: 118.71 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: 7
• 质子供体: 2
• Log P: -1.65
• LOG S: -1.56
• 极化表面积: 118.71 Å^2
• 可自由旋转的化学键: 7