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

• ChemBase编号: 725628
• 分子式: C18H21N3OS
• 平均质量: 327.44384
• 单一同位素质量: 327.14053331
• SMILES: N1(C(=O)CSc2ccccc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)CSc1ccccc1)C
• InChI: InChI=1S/C18H21N3OS/c1-13(2)8-17-19-9-14-10-21(11-16(14)20-17)18(22)12-23-15-6-4-3-5-7-15/h3-7,9,13H,8,10-12H2,1-2H3
• InChIKey: LRJLCYQHLWJBNY-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-(phenylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-(phenylsulfanyl)ethanone
• 别名: 2-isobutyl-6-[(phenylthio)acetyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 3.0911722
• LogD (pH = 7.4): 3.091239
• Log P: 3.09124
• 摩尔折射率: 94.3749 cm^3
• 极化性: 36.305992 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 18.73482
• 质子受体: 3

Provided by Chembridge

• 质子供体: 0
• Log P: 2.51
• LOG S: -3.73
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3