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

• ChemBase编号: 738490
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: c1(N2Cc3c(nc(nc3)CC)C2)nc(ncc1C(=O)OCC)SC
• Canonical SMILES: CCOC(=O)c1cnc(nc1N1Cc2c(C1)cnc(n2)CC)SC
• InChI: InChI=1S/C16H19N5O2S/c1-4-13-17-6-10-8-21(9-12(10)19-13)14-11(15(22)23-5-2)7-18-16(20-14)24-3/h6-7H,4-5,8-9H2,1-3H3
• InChIKey: WYGMXJZGOAYMTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(methylsulfanyl)pyrimidine-5-carboxylate
• IUPAC传统名: ethyl 4-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(methylsulfanyl)pyrimidine-5-carboxylate
• 别名: ethyl 4-(2-ethyl-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): 3.3812351
• LogD (pH = 7.4): 3.3911536
• Log P: 3.3912816
• 摩尔折射率: 95.5038 cm^3
• 极化性: 35.25579 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: 1.93
• LOG S: -3.37
• 极化表面积: 81.1 Å^2
• 可自由旋转的化学键: 6