methyl 5-{[(2-chloro-6-fluorophenyl)methyl]amino}-3-(2-methoxyacetamido)-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 348849
• 分子式: C24H28ClFN4O4
• 平均质量: 490.9549232
• 单一同位素质量: 490.1783113
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(NCc1c(F)cccc1Cl)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(NCc3c(F)cccc3Cl)cnc2n(c1C(=O)OC)CCC(C)C
• InChI: InChI=1S/C24H28ClFN4O4/c1-14(2)8-9-30-22(24(32)34-4)21(29-20(31)13-33-3)16-10-15(11-28-23(16)30)27-12-17-18(25)6-5-7-19(17)26/h5-7,10-11,14,27H,8-9,12-13H2,1-4H3,(H,29,31)
• InChIKey: VXZNJLJUZULYTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(2-chloro-6-fluorophenyl)methyl]amino}-3-(2-methoxyacetamido)-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(2-chloro-6-fluorophenyl)methyl]amino}-3-(2-methoxyacetamido)-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(2-chloro-6-fluorobenzyl)amino]-3-[(methoxyacetyl)amino]-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.75987
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.629491
• LogD (pH = 7.4): 4.637175
• Log P: 4.6374564
• 摩尔折射率: 131.3059 cm^3
• 极化性: 49.122093 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.52
• LOG S: -7.39
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8