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

• ChemBase编号: 781930
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: c1(n(c2c(n1)cc(C(=O)OC)cn2)CC)N1Cc2c(C1)cnn2CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1nc2c(n1CC)ncc(c2)C(=O)OC
• InChI: InChI=1S/C17H20N6O3/c1-3-22-15-13(6-11(7-18-15)16(25)26-2)20-17(22)21-9-12-8-19-23(4-5-24)14(12)10-21/h6-8,24H,3-5,9-10H2,1-2H3
• InChIKey: BYFRMGSPDMSSFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.2
• LOG S: -3.28
• 极化表面积: 98.3 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 106.5771 cm^3
• 极化性: 35.880955 Å^3
• 极化表面积: 98.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.394795
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.918607
• LogD (pH = 7.4): 0.919003
• Log P: 0.9190081