2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}acetamide

• ChemBase编号: 691107
• 分子式: C12H15N9O2S
• 平均质量: 349.3716
• 单一同位素质量: 349.10694177
• SMILES: n12c(nc(n2)CC(=O)NCCSc2n(nnn2)C)nc(cc1O)C
• Canonical SMILES: O=C(Cc1nn2c(n1)nc(cc2O)C)NCCSc1nnnn1C
• InChI: InChI=1S/C12H15N9O2S/c1-7-5-10(23)21-11(14-7)15-8(17-21)6-9(22)13-3-4-24-12-16-18-19-20(12)2/h5,23H,3-4,6H2,1-2H3,(H,13,22)
• InChIKey: REPQUBBTMXTYFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}acetamide
• IUPAC传统名: 2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}acetamide
• 别名: 2-(7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 8.147069
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.29648668
• LogD (pH = 7.4): 0.22812957
• Log P: 0.2974367
• 摩尔折射率: 111.119 cm^3
• 极化性: 32.16843 Å^3
• 极化表面积: 136.01 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: 8
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.72
• 极化表面积: 136.01 Å^2
• 可自由旋转的化学键: 6