methyl 1-(2-methylpropyl)-3-(2-phenylacetamido)-5-[(propan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 594938
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: c1(n(c2c(c1NC(=O)Cc1ccccc1)cc(NC(C)C)cn2)CC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)Cc2ccccc2)c2c(n1CC(C)C)ncc(c2)NC(C)C
• InChI: InChI=1S/C24H30N4O3/c1-15(2)14-28-22(24(30)31-5)21(27-20(29)11-17-9-7-6-8-10-17)19-12-18(26-16(3)4)13-25-23(19)28/h6-10,12-13,15-16,26H,11,14H2,1-5H3,(H,27,29)
• InChIKey: UVJXTKUOAKIFBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-methylpropyl)-3-(2-phenylacetamido)-5-[(propan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-(isopropylamino)-1-(2-methylpropyl)-3-(2-phenylacetamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-isobutyl-5-(isopropylamino)-3-[(phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.271824
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.5703464
• LogD (pH = 7.4): 4.5812683
• Log P: 4.581466
• 摩尔折射率: 124.43 cm^3
• 极化性: 46.825417 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 5.41
• LOG S: -6.8
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6