methyl 9-hydroxy-7-oxo-3-{1H-pyrrolo[2,3-b]pyridin-6-yl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 413172
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: c12c(c(cc(=O)n1CCN(c1nc3[nH]ccc3cc1)CC2)O)C(=O)OC
• Canonical SMILES: COC(=O)c1c(O)cc(=O)n2c1CCN(CC2)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C18H18N4O4/c1-26-18(25)16-12-5-7-21(8-9-22(12)15(24)10-13(16)23)14-3-2-11-4-6-19-17(11)20-14/h2-4,6,10,23H,5,7-9H2,1H3,(H,19,20)
• InChIKey: MAXFFBDBUJESOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-hydroxy-7-oxo-3-{1H-pyrrolo[2,3-b]pyridin-6-yl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-hydroxy-7-oxo-3-{1H-pyrrolo[2,3-b]pyridin-6-yl}-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-hydroxy-7-oxo-3-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 8.193025
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6039092
• LogD (pH = 7.4): 1.0630658
• Log P: 1.1422791
• 摩尔折射率: 97.2828 cm^3
• 极化性: 36.056656 Å^3
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.32
• 极化表面积: 100.45 Å^2
• 可自由旋转的化学键: 3