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

• ChemBase编号: 366757
• 分子式: C24H30N4O4
• 平均质量: 438.5194
• 单一同位素质量: 438.22670546
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NC1CCCCC1)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)c1ccoc1)cc(cn2)NC1CCCCC1
• InChI: InChI=1S/C24H30N4O4/c1-15(2)13-28-21(24(30)31-3)20(27-23(29)16-9-10-32-14-16)19-11-18(12-25-22(19)28)26-17-7-5-4-6-8-17/h9-12,14-15,17,26H,4-8,13H2,1-3H3,(H,27,29)
• InChIKey: VMOWFMQEWHBSQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.134519
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.7572503
• LogD (pH = 7.4): 4.767296
• Log P: 4.7674336
• 摩尔折射率: 124.7388 cm^3
• 极化性: 46.641914 Å^3
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.73
• LOG S: -6.44
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 6