1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(ethylsulfanyl)propan-1-one

• ChemBase编号: 717152
• 分子式: C15H23N3OS
• 平均质量: 293.42762
• 单一同位素质量: 293.15618337
• SMILES: N1(C(=O)C(SCC)C)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CCSC(C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C)C
• InChI: InChI=1S/C15H23N3OS/c1-6-20-10(2)13(19)18-8-11-7-16-14(15(3,4)5)17-12(11)9-18/h7,10H,6,8-9H2,1-5H3
• InChIKey: LPHIPDIXSIEASD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(ethylsulfanyl)propan-1-one
• IUPAC传统名: 1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(ethylsulfanyl)propan-1-one
• 别名: 2-tert-butyl-6-[2-(ethylthio)propanoyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.803264
• LogD (pH = 7.4): 2.8032992
• Log P: 2.8032997
• 摩尔折射率: 83.6673 cm^3
• 极化性: 32.255405 Å^3
• 极化表面积: 46.09 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: 1.69
• LOG S: -2.78
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4