1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethan-1-one

• ChemBase编号: 346383
• 分子式: C14H18N6OS
• 平均质量: 318.39732
• 单一同位素质量: 318.12628023
• SMILES: N1(C(=O)CSc2nc[nH]n2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)CSc1nc[nH]n1)C
• InChI: InChI=1S/C14H18N6OS/c1-9(2)3-12-15-4-10-5-20(6-11(10)18-12)13(21)7-22-14-16-8-17-19-14/h4,8-9H,3,5-7H2,1-2H3,(H,16,17,19)
• InChIKey: BESJBJHGLTYREH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethanone
• 别名: 2-isobutyl-6-[(1H-1,2,4-triazol-3-ylthio)acetyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 9.061858
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3094635
• LogD (pH = 7.4): 1.3004695
• Log P: 1.3096545
• 摩尔折射率: 87.1824 cm^3
• 极化性: 32.31003 Å^3
• 极化表面积: 87.66 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: 5
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.03
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5