methyl 5-{[(4-fluorophenyl)methyl]amino}-3-(2-methoxyacetamido)-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 367315
• 分子式: C24H29FN4O4
• 平均质量: 456.5098632
• 单一同位素质量: 456.21728365
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(NCc1ccc(F)cc1)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(NCc3ccc(cc3)F)cnc2n(c1C(=O)OC)CCC(C)C
• InChI: InChI=1S/C24H29FN4O4/c1-15(2)9-10-29-22(24(31)33-4)21(28-20(30)14-32-3)19-11-18(13-27-23(19)29)26-12-16-5-7-17(25)8-6-16/h5-8,11,13,15,26H,9-10,12,14H2,1-4H3,(H,28,30)
• InChIKey: RQDTZJOKVFLDOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(4-fluorophenyl)methyl]amino}-3-(2-methoxyacetamido)-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(4-fluorophenyl)methyl]amino}-3-(2-methoxyacetamido)-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(4-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: 10.759871
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.02497
• LogD (pH = 7.4): 4.033124
• Log P: 4.0334115
• 摩尔折射率: 126.5011 cm^3
• 极化性: 47.206253 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: 4.81
• LOG S: -6.76
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8