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

• ChemBase编号: 493504
• 分子式: C22H34N4O5
• 平均质量: 434.52916
• 单一同位素质量: 434.25292021
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(NC(C(O)(C)C)C)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(cnc2n(c1C(=O)OC)CCC(C)C)NC(C(O)(C)C)C
• InChI: InChI=1S/C22H34N4O5/c1-13(2)8-9-26-19(21(28)31-7)18(25-17(27)12-30-6)16-10-15(11-23-20(16)26)24-14(3)22(4,5)29/h10-11,13-14,24,29H,8-9,12H2,1-7H3,(H,25,27)
• InChIKey: GIDMXBPALYFDBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(3-hydroxy-3-methylbutan-2-yl)amino]-3-(2-methoxyacetamido)-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(3-hydroxy-3-methylbutan-2-yl)amino]-3-(2-methoxyacetamido)-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(2-hydroxy-1,2-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: 10.759819
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.5827286
• LogD (pH = 7.4): 2.5895905
• Log P: 2.5898614
• 摩尔折射率: 121.4402 cm^3
• 极化性: 45.941536 Å^3
• 极化表面积: 114.71 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: 7
• 质子供体: 3
• Log P: 3.47
• LOG S: -5.81
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 8