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

• ChemBase编号: 415055
• 分子式: C22H34N4O4
• 平均质量: 418.52976
• 单一同位素质量: 418.25800559
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(NCC(C)(C)C)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(cnc2n(c1C(=O)OC)CCC(C)C)NCC(C)(C)C
• InChI: InChI=1S/C22H34N4O4/c1-14(2)8-9-26-19(21(28)30-7)18(25-17(27)12-29-6)16-10-15(11-23-20(16)26)24-13-22(3,4)5/h10-11,14,24H,8-9,12-13H2,1-7H3,(H,25,27)
• InChIKey: QFLMFNNVFCYFCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.759885
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.776889
• LogD (pH = 7.4): 3.7882116
• Log P: 3.7885406
• 摩尔折射率: 119.8144 cm^3
• 极化性: 45.301693 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: 5.08
• LOG S: -6.05
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8