methyl 2-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-6-methylpyrimidine-4-carboxylate

• ChemBase编号: 314293
• 分子式: C14H17N5O3
• 平均质量: 303.31648
• 单一同位素质量: 303.13313943
• SMILES: c12c(CN(c3nc(C(=O)OC)cc(n3)C)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1nc(C)cc(n1)C(=O)OC
• InChI: InChI=1S/C14H17N5O3/c1-9-5-11(13(21)22-2)17-14(16-9)18-7-10-6-15-19(3-4-20)12(10)8-18/h5-6,20H,3-4,7-8H2,1-2H3
• InChIKey: YCYPSSHTFUDHQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.394794
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.29029298
• LogD (pH = 7.4): 0.29071698
• Log P: 0.29072237
• 摩尔折射率: 91.5821 cm^3
• 极化性: 29.541527 Å^3
• 极化表面积: 93.37 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: 6
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.56
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5