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

• ChemBase编号: 718854
• 分子式: C17H22N4S
• 平均质量: 314.44838
• 单一同位素质量: 314.15651772
• SMILES: N1(c2ncc(cc2)CSC)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CSCc1ccc(nc1)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C17H22N4S/c1-17(2,3)16-19-8-13-9-21(10-14(13)20-16)15-6-5-12(7-18-15)11-22-4/h5-8H,9-11H2,1-4H3
• InChIKey: OWJLDLTYZVXOHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-[(methylsulfanyl)methyl]pyridine
• IUPAC传统名: 2-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-[(methylsulfanyl)methyl]pyridine
• 别名: 2-tert-butyl-6-{5-[(methylthio)methyl]pyridin-2-yl}-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): 3.7702346
• LogD (pH = 7.4): 4.3723745
• Log P: 4.3906207
• 摩尔折射率: 93.7748 cm^3
• 极化性: 35.352135 Å^3
• 极化表面积: 41.91 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: 3
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.85
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4