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

• ChemBase编号: 658461
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c1(N2Cc3c(nc(nc3)C(C)(C)C)C2)nc(ncc1C(=O)OCC)SC
• Canonical SMILES: CCOC(=O)c1cnc(nc1N1Cc2c(C1)cnc(n2)C(C)(C)C)SC
• InChI: InChI=1S/C18H23N5O2S/c1-6-25-15(24)12-8-20-17(26-5)22-14(12)23-9-11-7-19-16(18(2,3)4)21-13(11)10-23/h7-8H,6,9-10H2,1-5H3
• InChIKey: PXVFZVHKONZZDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(methylsulfanyl)pyrimidine-5-carboxylate
• IUPAC传统名: ethyl 4-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(methylsulfanyl)pyrimidine-5-carboxylate
• 别名: ethyl 4-(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-(methylthio)pyrimidine-5-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.507855
• LogD (pH = 7.4): 4.5177298
• Log P: 4.517857
• 摩尔折射率: 104.5793 cm^3
• 极化性: 38.925083 Å^3
• 极化表面积: 81.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.16
• 极化表面积: 81.1 Å^2
• 可自由旋转的化学键: 6