methyl 3-(furan-3-amido)-5-{[(3-hydroxy-4-methoxyphenyl)methyl]amino}-1-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 467719
• 分子式: C26H28N4O6
• 平均质量: 492.52372
• 单一同位素质量: 492.20088464
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NCc1cc(c(cc1)OC)O)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)c1ccoc1)cc(cn2)NCc1ccc(c(c1)O)OC
• InChI: InChI=1S/C26H28N4O6/c1-15(2)13-30-23(26(33)35-4)22(29-25(32)17-7-8-36-14-17)19-10-18(12-28-24(19)30)27-11-16-5-6-21(34-3)20(31)9-16/h5-10,12,14-15,27,31H,11,13H2,1-4H3,(H,29,32)
• InChIKey: QHNPFSXKQRDOAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(furan-3-amido)-5-{[(3-hydroxy-4-methoxyphenyl)methyl]amino}-1-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(furan-3-amido)-5-{[(3-hydroxy-4-methoxyphenyl)methyl]amino}-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(3-furoylamino)-5-[(3-hydroxy-4-methoxybenzyl)amino]-1-isobutyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 9.849118
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 4.223024
• LogD (pH = 7.4): 4.2297626
• Log P: 4.2313995
• 摩尔折射率: 136.7813 cm^3
• 极化性: 50.900093 Å^3
• 极化表面积: 127.85 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 3
• Log P: 4.33
• LOG S: -6.16
• 极化表面积: 127.85 Å^2
• 可自由旋转的化学键: 7