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

• ChemBase编号: 670990
• 分子式: C16H20N4OS2
• 平均质量: 348.4862
• 单一同位素质量: 348.10785328
• SMILES: N1(C(=O)CSc2nc(cs2)C)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)CSc1scc(n1)C)C
• InChI: InChI=1S/C16H20N4OS2/c1-10(2)4-14-17-5-12-6-20(7-13(12)19-14)15(21)9-23-16-18-11(3)8-22-16/h5,8,10H,4,6-7,9H2,1-3H3
• InChIKey: WRWXRHICYJDBIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]ethan-1-one
• IUPAC传统名: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]ethanone
• 别名: 2-isobutyl-6-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 18.648237
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5638535
• LogD (pH = 7.4): 2.56396
• Log P: 2.5639615
• 摩尔折射率: 93.6481 cm^3
• 极化性: 35.89869 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.91
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5