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

• ChemBase编号: 474266
• 分子式: C25H26N4O5
• 平均质量: 462.49774
• 单一同位素质量: 462.19031995
• SMILES: c1(c(c2c(n1CC)ncc(c2)NCc1ccc(cc1)OCC)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: CCOc1ccc(cc1)CNc1cnc2c(c1)c(NC(=O)c1ccoc1)c(n2CC)C(=O)OC
• InChI: InChI=1S/C25H26N4O5/c1-4-29-22(25(31)32-3)21(28-24(30)17-10-11-33-15-17)20-12-18(14-27-23(20)29)26-13-16-6-8-19(9-7-16)34-5-2/h6-12,14-15,26H,4-5,13H2,1-3H3,(H,28,30)
• InChIKey: DWWZBWIYNSJDKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(4-ethoxyphenyl)methyl]amino}-1-ethyl-3-(furan-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(4-ethoxyphenyl)methyl]amino}-1-ethyl-3-(furan-3-amido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(4-ethoxybenzyl)amino]-1-ethyl-3-(3-furoylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.137094
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.9958174
• LogD (pH = 7.4): 4.0041623
• Log P: 4.0042777
• 摩尔折射率: 130.5534 cm^3
• 极化性: 48.434517 Å^3
• 极化表面积: 107.62 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: 2
• Log P: 4.67
• LOG S: -6.77
• 极化表面积: 107.62 Å^2
• 可自由旋转的化学键: 6