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

• ChemBase编号: 629651
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: N1(C(=O)C(Sc2ncccc2)C)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)C(Sc1ccccn1)C)C
• InChI: InChI=1S/C18H22N4OS/c1-12(2)8-16-20-9-14-10-22(11-15(14)21-16)18(23)13(3)24-17-6-4-5-7-19-17/h4-7,9,12-13H,8,10-11H2,1-3H3
• InChIKey: MIQHBIFOJMNXLS-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-(pyridin-2-ylsulfanyl)propan-1-one
• IUPAC传统名: 1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-(pyridin-2-ylsulfanyl)propan-1-one
• 别名: 2-isobutyl-6-[2-(pyridin-2-ylthio)propanoyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0056546
• LogD (pH = 7.4): 3.0083096
• Log P: 3.0083437
• 摩尔折射率: 97.0254 cm^3
• 极化性: 37.265926 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: 1.87
• LOG S: -3.29
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5