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

• ChemBase编号: 472783
• 分子式: C20H20F2N4O4
• 平均质量: 418.3940064
• 单一同位素质量: 418.14526158
• SMILES: c1(c(c2c(n1C)ncc(c2)NCc1c(c(F)ccc1)F)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(NCc3cccc(c3F)F)cnc2n(c1C(=O)OC)C
• InChI: InChI=1S/C20H20F2N4O4/c1-26-18(20(28)30-3)17(25-15(27)10-29-2)13-7-12(9-24-19(13)26)23-8-11-5-4-6-14(21)16(11)22/h4-7,9,23H,8,10H2,1-3H3,(H,25,27)
• InChIKey: JSASDHNJYTXLJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(2,3-difluorophenyl)methyl]amino}-3-(2-methoxyacetamido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(2,3-difluorophenyl)methyl]amino}-3-(2-methoxyacetamido)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(2,3-difluorobenzyl)amino]-3-[(methoxyacetyl)amino]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.762452
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5564651
• LogD (pH = 7.4): 2.5649052
• Log P: 2.5651956
• 摩尔折射率: 108.2953 cm^3
• 极化性: 39.620037 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.9
• LOG S: -6.65
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 6