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

• ChemBase编号: 320700
• 分子式: C22H26N4O6
• 平均质量: 442.46504
• 单一同位素质量: 442.18523457
• SMILES: c1(c(c2c(n1C)ncc(c2)NCc1cc(cc(c1)OC)OC)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(NCc3cc(OC)cc(c3)OC)cnc2n(c1C(=O)OC)C
• InChI: InChI=1S/C22H26N4O6/c1-26-20(22(28)32-5)19(25-18(27)12-29-2)17-8-14(11-24-21(17)26)23-10-13-6-15(30-3)9-16(7-13)31-4/h6-9,11,23H,10,12H2,1-5H3,(H,25,27)
• InChIKey: YUWUKTBIRQQJDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.762453
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.9553866
• LogD (pH = 7.4): 1.9641545
• Log P: 1.9644492
• 摩尔折射率: 120.7889 cm^3
• 极化性: 45.236958 Å^3
• 极化表面积: 112.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 2.69
• LOG S: -5.19
• 极化表面积: 112.94 Å^2
• 可自由旋转的化学键: 6