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

• ChemBase编号: 536279
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NC1CCC1)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c(C(=O)OC)n(c2c1cc(cn2)NC1CCC1)CCCc1ccccc1
• InChI: InChI=1S/C25H30N4O4/c1-32-16-21(30)28-22-20-14-19(27-18-11-6-12-18)15-26-24(20)29(23(22)25(31)33-2)13-7-10-17-8-4-3-5-9-17/h3-5,8-9,14-15,18,27H,6-7,10-13,16H2,1-2H3,(H,28,30)
• InChIKey: HRTRKJPSIUCLTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.759873
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.9128814
• LogD (pH = 7.4): 3.9228435
• Log P: 3.9231548
• 摩尔折射率: 129.0307 cm^3
• 极化性: 48.5617 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.62
• LOG S: -6.8
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 9