methyl 3-(furan-3-amido)-1-(2-methylpropyl)-5-[(2-phenylethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 841635
• 分子式: C26H28N4O4
• 平均质量: 460.52492
• 单一同位素质量: 460.2110554
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NCCc1ccccc1)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)c1ccoc1)cc(cn2)NCCc1ccccc1
• InChI: InChI=1S/C26H28N4O4/c1-17(2)15-30-23(26(32)33-3)22(29-25(31)19-10-12-34-16-19)21-13-20(14-28-24(21)30)27-11-9-18-7-5-4-6-8-18/h4-8,10,12-14,16-17,27H,9,11,15H2,1-3H3,(H,29,31)
• InChIKey: AFIDWLXHCOGMIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.13481
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.9695897
• LogD (pH = 7.4): 4.98114
• Log P: 4.9812975
• 摩尔折射率: 133.0922 cm^3
• 极化性: 49.510822 Å^3
• 极化表面积: 98.39 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: 6
• 质子供体: 2
• Log P: 5.8
• LOG S: -6.92
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 8