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

• ChemBase编号: 839093
• 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)C(C)(C)C)C1
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)C(C)(C)C)CSc1ccccc1
• InChI: InChI=1S/C18H21N3OS/c1-18(2,3)17-19-9-13-10-21(11-15(13)20-17)16(22)12-23-14-7-5-4-6-8-14/h4-9H,10-12H2,1-3H3
• InChIKey: FYSMTOKFBJRAKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(phenylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(phenylsulfanyl)ethanone
• 别名: 2-tert-butyl-6-[(phenylthio)acetyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

Provided by Chembridge

• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.58

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 18.73482
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4896095
• LogD (pH = 7.4): 3.489645
• Log P: 3.4896455
• 摩尔折射率: 94.3008 cm^3
• 极化性: 36.305317 Å^3
• 极化表面积: 46.09 Å^2