methyl 5-({[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}amino)-1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 411002
• 分子式: C34H35N5O5
• 平均质量: 593.6722
• 单一同位素质量: 593.26381925
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(NCc1ccc(C#CC(O)(C)C)cc1)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(NCc3ccc(cc3)C#CC(O)(C)C)cnc2n(c1C(=O)OC)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C34H35N5O5/c1-34(2,42)15-13-22-9-11-23(12-10-22)18-35-25-17-27-30(38-29(40)21-43-3)31(33(41)44-4)39(32(27)37-20-25)16-14-24-19-36-28-8-6-5-7-26(24)28/h5-12,17,19-20,35-36,42H,14,16,18,21H2,1-4H3,(H,38,40)
• InChIKey: XVTMXQAHFDXTKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-({[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}amino)-1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-({[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}amino)-1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyacetamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-{[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]amino}-1-[2-(1H-indol-3-yl)ethyl]-3-[(methoxyacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.759186
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 4.786948
• LogD (pH = 7.4): 4.795047
• Log P: 4.795334
• 摩尔折射率: 169.8214 cm^3
• 极化性: 65.428566 Å^3
• 极化表面积: 130.5 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 4
• Log P: 4.29
• LOG S: -9.55
• 极化表面积: 130.5 Å^2
• 可自由旋转的化学键: 11