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

• ChemBase编号: 517608
• 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)NCC(c1ccccc1)C)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)c1ccoc1)cc(cn2)NCC(c1ccccc1)C
• InChI: InChI=1S/C27H30N4O4/c1-17(2)15-31-24(27(33)34-4)23(30-26(32)20-10-11-35-16-20)22-12-21(14-29-25(22)31)28-13-18(3)19-8-6-5-7-9-19/h5-12,14,16-18,28H,13,15H2,1-4H3,(H,30,32)
• InChIKey: NODJRIABMFICJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.134788
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.3349876
• LogD (pH = 7.4): 5.3461185
• Log P: 5.3462706
• 摩尔折射率: 137.5638 cm^3
• 极化性: 51.350037 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 6.2
• LOG S: -7.35
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 8