ethyl 4-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-2-(methylsulfanyl)pyrimidine-5-carboxylate

• ChemBase编号: 820347
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: c1(N2Cc3c(C2)cnn3CCO)nc(ncc1C(=O)OCC)SC
• Canonical SMILES: CCOC(=O)c1cnc(nc1N1Cc2c(C1)cnn2CCO)SC
• InChI: InChI=1S/C15H19N5O3S/c1-3-23-14(22)11-7-16-15(24-2)18-13(11)19-8-10-6-17-20(4-5-21)12(10)9-19/h6-7,21H,3-5,8-9H2,1-2H3
• InChIKey: XWLJXLZHEMGAAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-2-(methylsulfanyl)pyrimidine-5-carboxylate
• IUPAC传统名: ethyl 4-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-2-(methylsulfanyl)pyrimidine-5-carboxylate
• 别名: ethyl 4-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]-2-(methylthio)pyrimidine-5-carboxylate

理论计算性质

JChem

• Acid pKa: 15.394797
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5428495
• LogD (pH = 7.4): 1.5528554
• Log P: 1.5529845
• 摩尔折射率: 105.1836 cm^3
• 极化性: 34.515713 Å^3
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.58
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 7