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

• ChemBase编号: 410866
• 分子式: C16H21N5S
• 平均质量: 315.43644
• 单一同位素质量: 315.1517667
• SMILES: n1c(N2Cc3c(nc(nc3)C(C)(C)C)C2)cc(nc1SC)C
• Canonical SMILES: CSc1nc(C)cc(n1)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C16H21N5S/c1-10-6-13(20-15(18-10)22-5)21-8-11-7-17-14(16(2,3)4)19-12(11)9-21/h6-7H,8-9H2,1-5H3
• InChIKey: QAPDHPDHXKTEBM-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}-6-methyl-2-(methylsulfanyl)pyrimidine
• IUPAC传统名: 4-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-6-methyl-2-(methylsulfanyl)pyrimidine
• 别名: 2-tert-butyl-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): 3.575099
• LogD (pH = 7.4): 4.288177
• Log P: 4.3133316
• 摩尔折射率: 92.3969 cm^3
• 极化性: 34.395184 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: 2.22
• LOG S: -3.4
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 3