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

• ChemBase编号: 395148
• 分子式: C25H32N4O3
• 平均质量: 436.54658
• 单一同位素质量: 436.2474409
• SMILES: c1(n(c2c(c1NC(=O)Cc1ccccc1)cc(NCC(C)C)cn2)CC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)Cc1ccccc1)cc(cn2)NCC(C)C
• InChI: InChI=1S/C25H32N4O3/c1-16(2)13-26-19-12-20-22(28-21(30)11-18-9-7-6-8-10-18)23(25(31)32-5)29(15-17(3)4)24(20)27-14-19/h6-10,12,14,16-17,26H,11,13,15H2,1-5H3,(H,28,30)
• InChIKey: JXEBPZDZFKWKLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.271835
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.0403166
• LogD (pH = 7.4): 5.0521765
• Log P: 5.0523863
• 摩尔折射率: 129.0068 cm^3
• 极化性: 48.66758 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 6.03
• LOG S: -7.3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7