6-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-4-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine

• ChemBase编号: 414198
• 分子式: C19H20N6S
• 平均质量: 364.4673
• 单一同位素质量: 364.14701567
• SMILES: c12c(nc(nc1c1ccccc1)N)CN(C2)Cc1cnc(nc1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN1Cc2c(C1)c(nc(n2)N)c1ccccc1
• InChI: InChI=1S/C19H20N6S/c1-2-26-19-21-8-13(9-22-19)10-25-11-15-16(12-25)23-18(20)24-17(15)14-6-4-3-5-7-14/h3-9H,2,10-12H2,1H3,(H2,20,23,24)
• InChIKey: HMEFPBSCGWGXIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-4-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• IUPAC传统名: 6-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-4-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• 别名: 6-{[2-(ethylthio)pyrimidin-5-yl]methyl}-4-phenyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.354164
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.923856
• LogD (pH = 7.4): 3.0656202
• Log P: 3.067763
• 摩尔折射率: 107.4876 cm^3
• 极化性: 41.523514 Å^3
• 极化表面积: 80.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -2.97
• 极化表面积: 80.82 Å^2
• 可自由旋转的化学键: 5