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

• ChemBase编号: 404414
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NC(CCc1ccccc1)C)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)c1ccoc1)cc(cn2)NC(CCc1ccccc1)C
• InChI: InChI=1S/C28H32N4O4/c1-18(2)16-32-25(28(34)35-4)24(31-27(33)21-12-13-36-17-21)23-14-22(15-29-26(23)32)30-19(3)10-11-20-8-6-5-7-9-20/h5-9,12-15,17-19,30H,10-11,16H2,1-4H3,(H,31,33)
• InChIKey: WGMAEDSRJFQLLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(furan-3-amido)-1-(2-methylpropyl)-5-[(4-phenylbutan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(furan-3-amido)-1-(2-methylpropyl)-5-[(4-phenylbutan-2-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(3-furoylamino)-1-isobutyl-5-[(1-methyl-3-phenylpropyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.1345415
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.8318825
• LogD (pH = 7.4): 5.8422985
• Log P: 5.842441
• 摩尔折射率: 142.112 cm^3
• 极化性: 53.192028 Å^3
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 6.49
• LOG S: -7.62
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 9