methyl 3-(furan-2-amido)-5-[(4-hydroxy-4-methylpentan-2-yl)amino]-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 621066
• 分子式: C25H34N4O5
• 平均质量: 470.56126
• 单一同位素质量: 470.25292021
• SMILES: c1(n(c2c(c1NC(=O)c1occc1)cc(NC(CC(O)(C)C)C)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCC(C)C)c2c(c1NC(=O)c1ccco1)cc(cn2)NC(CC(O)(C)C)C
• InChI: InChI=1S/C25H34N4O5/c1-15(2)9-10-29-21(24(31)33-6)20(28-23(30)19-8-7-11-34-19)18-12-17(14-26-22(18)29)27-16(3)13-25(4,5)32/h7-8,11-12,14-16,27,32H,9-10,13H2,1-6H3,(H,28,30)
• InChIKey: KJVHNPIXYWFALL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(furan-2-amido)-5-[(4-hydroxy-4-methylpentan-2-yl)amino]-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(furan-2-amido)-5-[(4-hydroxy-4-methylpentan-2-yl)amino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(2-furoylamino)-5-[(3-hydroxy-1,3-dimethylbutyl)amino]-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.551107
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.7281222
• LogD (pH = 7.4): 3.7382028
• Log P: 3.7383637
• 摩尔折射率: 132.9136 cm^3
• 极化性: 49.84386 Å^3
• 极化表面积: 118.62 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 4.85
• LOG S: -6.87
• 极化表面积: 118.62 Å^2
• 可自由旋转的化学键: 9