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

• ChemBase编号: 736299
• 分子式: C24H32N4O5
• 平均质量: 456.53468
• 单一同位素质量: 456.23727014
• SMILES: c1(n(c2c(c1NC(=O)c1occc1)cc(NC(C(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(C(O)(C)C)C
• InChI: InChI=1S/C24H32N4O5/c1-14(2)9-10-28-20(23(30)32-6)19(27-22(29)18-8-7-11-33-18)17-12-16(13-25-21(17)28)26-15(3)24(4,5)31/h7-8,11-15,26,31H,9-10H2,1-6H3,(H,27,29)
• InChIKey: VVQYXQVFFBIERC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.550642
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.6713254
• LogD (pH = 7.4): 3.6782842
• Log P: 3.678404
• 摩尔折射率: 128.0482 cm^3
• 极化性: 48.00732 Å^3
• 极化表面积: 118.62 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: 7
• 质子供体: 3
• Log P: 4.48
• LOG S: -6.67
• 极化表面积: 118.62 Å^2
• 可自由旋转的化学键: 8