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

• ChemBase编号: 831294
• 分子式: C27H30N4O4
• 平均质量: 474.5515
• 单一同位素质量: 474.22670546
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NCc1c(cc(cc1)C)C)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)c1ccoc1)cc(cn2)NCc1ccc(cc1C)C
• InChI: InChI=1S/C27H30N4O4/c1-16(2)14-31-24(27(33)34-5)23(30-26(32)20-8-9-35-15-20)22-11-21(13-29-25(22)31)28-12-19-7-6-17(3)10-18(19)4/h6-11,13,15-16,28H,12,14H2,1-5H3,(H,30,32)
• InChIKey: LIGSIIIRHPFAFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.1344
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.711141
• LogD (pH = 7.4): 5.719365
• Log P: 5.719479
• 摩尔折射率: 138.4196 cm^3
• 极化性: 51.2711 Å^3
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 6.1
• LOG S: -7.49
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 7