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

• ChemBase编号: 832645
• 分子式: C15H19N5S
• 平均质量: 301.40986
• 单一同位素质量: 301.13611663
• SMILES: n1c(N2Cc3c(nc(nc3)CC(C)C)C2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1Cc2c(C1)nc(nc2)CC(C)C
• InChI: InChI=1S/C15H19N5S/c1-10(2)6-13-17-7-11-8-20(9-12(11)18-13)14-4-5-16-15(19-14)21-3/h4-5,7,10H,6,8-9H2,1-3H3
• InChIKey: HNQKYNMAPMOUKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-(methylsulfanyl)pyrimidine
• IUPAC传统名: 4-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-(methylsulfanyl)pyrimidine
• 别名: 2-isobutyl-6-[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): 3.4487395
• LogD (pH = 7.4): 3.70945
• Log P: 3.714198
• 摩尔折射率: 87.8795 cm^3
• 极化性: 32.6329 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: 1.95
• LOG S: -3.06
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 4