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

• ChemBase编号: 335414
• 分子式: C24H28F2N4O4
• 平均质量: 474.5003264
• 单一同位素质量: 474.20786184
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(NCc1cc(cc(c1)F)F)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(NCc3cc(F)cc(c3)F)cnc2n(c1C(=O)OC)CCC(C)C
• InChI: InChI=1S/C24H28F2N4O4/c1-14(2)5-6-30-22(24(32)34-4)21(29-20(31)13-33-3)19-10-18(12-28-23(19)30)27-11-15-7-16(25)9-17(26)8-15/h7-10,12,14,27H,5-6,11,13H2,1-4H3,(H,29,31)
• InChIKey: GXLDBSOCOUTAPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(3,5-difluorophenyl)methyl]amino}-3-(2-methoxyacetamido)-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(3,5-difluorophenyl)methyl]amino}-3-(2-methoxyacetamido)-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(3,5-difluorobenzyl)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): 4.167694
• LogD (pH = 7.4): 4.175826
• Log P: 4.1761136
• 摩尔折射率: 126.7175 cm^3
• 极化性: 46.928314 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: 4.95
• LOG S: -7.13
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8