3-{[(5-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}furan-2-yl)methyl]sulfanyl}-4H-1,2,4-triazole

• ChemBase编号: 415459
• 分子式: C16H16N6O2S
• 平均质量: 356.40224
• 单一同位素质量: 356.10554478
• SMILES: N1(C(=O)c2oc(cc2)CSc2[nH]cnn2)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1ccc(o1)CSc1[nH]cnn1
• InChI: InChI=1S/C16H16N6O2S/c1-2-14-17-5-10-6-22(7-12(10)20-14)15(23)13-4-3-11(24-13)8-25-16-18-9-19-21-16/h3-5,9H,2,6-8H2,1H3,(H,18,19,21)
• InChIKey: CLPOOCOLQJMMOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(5-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}furan-2-yl)methyl]sulfanyl}-4H-1,2,4-triazole
• IUPAC传统名: 3-{[(5-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}furan-2-yl)methyl]sulfanyl}-4H-1,2,4-triazole
• 别名: 2-ethyl-6-{5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furoyl}-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 8.834161
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5689677
• LogD (pH = 7.4): 0.55517924
• Log P: 0.569408
• 摩尔折射率: 95.9778 cm^3
• 极化性: 34.914513 Å^3
• 极化表面积: 100.8 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: 6
• 质子供体: 1
• Log P: -0.72
• LOG S: -2.49
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 5