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

• ChemBase编号: 429403
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: n1(c(nnn1)CNC(=O)CCc1c(nc(nc1C)O)C)c1ccccc1
• Canonical SMILES: O=C(CCc1c(C)nc(nc1C)O)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C17H19N7O2/c1-11-14(12(2)20-17(26)19-11)8-9-16(25)18-10-15-21-22-23-24(15)13-6-4-3-5-7-13/h3-7H,8-10H2,1-2H3,(H,18,25)(H,19,20,26)
• InChIKey: WFOUXTFRQMXPOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.751573
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.021804
• LogD (pH = 7.4): 1.021809
• Log P: 1.0218108
• 摩尔折射率: 97.3342 cm^3
• 极化性: 36.206802 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: -0.66
• LOG S: -2.52
• 极化表面积: 118.71 Å^2
• 可自由旋转的化学键: 6