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

• ChemBase编号: 368732
• 分子式: C24H24N4O4
• 平均质量: 432.47176
• 单一同位素质量: 432.17975527
• SMILES: c1(c(c2c(n1C)ncc(c2)NCc1cc(cc(c1)C)C)NC(=O)c1occc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)c2c(c1NC(=O)c1ccco1)cc(cn2)NCc1cc(C)cc(c1)C
• InChI: InChI=1S/C24H24N4O4/c1-14-8-15(2)10-16(9-14)12-25-17-11-18-20(27-23(29)19-6-5-7-32-19)21(24(30)31-4)28(3)22(18)26-13-17/h5-11,13,25H,12H2,1-4H3,(H,27,29)
• InChIKey: AZAZHAKEBFGISW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.568212
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.3861628
• LogD (pH = 7.4): 4.3950334
• Log P: 4.395177
• 摩尔折射率: 124.5529 cm^3
• 极化性: 45.75585 Å^3
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.69
• LOG S: -7.33
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 6