4-methyl-6-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 329182
• 分子式: C16H21N5S
• 平均质量: 315.43644
• 单一同位素质量: 315.1517667
• SMILES: n1c(N2Cc3c(nc(nc3)CC(C)C)C2)cc(nc1SC)C
• Canonical SMILES: CSc1nc(cc(n1)C)N1Cc2c(C1)nc(nc2)CC(C)C
• InChI: InChI=1S/C16H21N5S/c1-10(2)5-14-17-7-12-8-21(9-13(12)19-14)15-6-11(3)18-16(20-15)22-4/h6-7,10H,5,8-9H2,1-4H3
• InChIKey: HBQPQSUGWIYZPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-(methylsulfanyl)pyrimidine
• IUPAC传统名: 4-methyl-6-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-(methylsulfanyl)pyrimidine
• 别名: 2-isobutyl-6-[6-methyl-2-(methylthio)pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.176662
• LogD (pH = 7.4): 3.889771
• Log P: 3.914926
• 摩尔折射率: 92.471 cm^3
• 极化性: 34.395855 Å^3
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.56
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 4