methyl 3-(2-methoxyacetamido)-1-(3-phenylpropyl)-5-[(1,3-thiazol-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 521552
• 分子式: C25H27N5O4S
• 平均质量: 493.57798
• 单一同位素质量: 493.17837537
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NCc1nccs1)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c(C(=O)OC)n(c2c1cc(NCc1nccs1)cn2)CCCc1ccccc1
• InChI: InChI=1S/C25H27N5O4S/c1-33-16-20(31)29-22-19-13-18(27-15-21-26-10-12-35-21)14-28-24(19)30(23(22)25(32)34-2)11-6-9-17-7-4-3-5-8-17/h3-5,7-8,10,12-14,27H,6,9,11,15-16H2,1-2H3,(H,29,31)
• InChIKey: CQDWBSVVZFDVLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.759862
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.4635012
• LogD (pH = 7.4): 3.4691982
• Log P: 3.4694538
• 摩尔折射率: 136.3665 cm^3
• 极化性: 51.15982 Å^3
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.5
• LOG S: -6.9
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 10