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

• ChemBase编号: 330574
• 分子式: C25H25ClN4O4
• 平均质量: 480.9434
• 单一同位素质量: 480.15643298
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NCc1c(Cl)cccc1)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)c1ccoc1)cc(cn2)NCc1ccccc1Cl
• InChI: InChI=1S/C25H25ClN4O4/c1-15(2)13-30-22(25(32)33-3)21(29-24(31)17-8-9-34-14-17)19-10-18(12-28-23(19)30)27-11-16-6-4-5-7-20(16)26/h4-10,12,14-15,27H,11,13H2,1-3H3,(H,29,31)
• InChIKey: ZXOPJWDTFDLGQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.134397
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.2884755
• LogD (pH = 7.4): 5.296569
• Log P: 5.296681
• 摩尔折射率: 133.142 cm^3
• 极化性: 49.633682 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: 5.86
• LOG S: -7.09
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 7