methyl 3-(2-methoxyacetamido)-5-{[1-(4-methoxyphenyl)propan-2-yl]amino}-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 345794
• 分子式: C27H36N4O5
• 平均质量: 496.59854
• 单一同位素质量: 496.26857027
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(NC(Cc1ccc(cc1)OC)C)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(cnc2n(c1C(=O)OC)CCC(C)C)NC(Cc1ccc(cc1)OC)C
• InChI: InChI=1S/C27H36N4O5/c1-17(2)11-12-31-25(27(33)36-6)24(30-23(32)16-34-4)22-14-20(15-28-26(22)31)29-18(3)13-19-7-9-21(35-5)10-8-19/h7-10,14-15,17-18,29H,11-13,16H2,1-6H3,(H,30,32)
• InChIKey: SKPGTSOTGRRVDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methoxyacetamido)-5-{[1-(4-methoxyphenyl)propan-2-yl]amino}-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(2-methoxyacetamido)-5-{[1-(4-methoxyphenyl)propan-2-yl]amino}-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(methoxyacetyl)amino]-5-{[2-(4-methoxyphenyl)-1-methylethyl]amino}-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.759873
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.4281654
• LogD (pH = 7.4): 4.4379654
• Log P: 4.438275
• 摩尔折射率: 141.9217 cm^3
• 极化性: 53.650337 Å^3
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 5.54
• LOG S: -6.66
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 9