4-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 746645
• 分子式: C15H19N5S
• 平均质量: 301.40986
• 单一同位素质量: 301.13611663
• SMILES: n1c(N2Cc3c(nc(nc3)C(C)(C)C)C2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C15H19N5S/c1-15(2,3)13-17-7-10-8-20(9-11(10)18-13)12-5-6-16-14(19-12)21-4/h5-7H,8-9H2,1-4H3
• InChIKey: VZAKELGABGEEAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(methylsulfanyl)pyrimidine
• IUPAC传统名: 4-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(methylsulfanyl)pyrimidine
• 别名: 2-tert-butyl-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): 3.8471768
• LogD (pH = 7.4): 4.1078563
• Log P: 4.112604
• 摩尔折射率: 87.8054 cm^3
• 极化性: 32.632233 Å^3
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -2.9
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 3