methyl 3-(2-methoxyacetamido)-1-[2-(4-methoxyphenyl)ethyl]-5-[(pentan-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 486344
• 分子式: C26H34N4O5
• 平均质量: 482.57196
• 单一同位素质量: 482.25292021
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(NC(CC)CC)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c(C(=O)OC)n(c2c1cc(cn2)NC(CC)CC)CCc1ccc(cc1)OC
• InChI: InChI=1S/C26H34N4O5/c1-6-18(7-2)28-19-14-21-23(29-22(31)16-33-3)24(26(32)35-5)30(25(21)27-15-19)13-12-17-8-10-20(34-4)11-9-17/h8-11,14-15,18,28H,6-7,12-13,16H2,1-5H3,(H,29,31)
• InChIKey: QPESENZFYUVVQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methoxyacetamido)-1-[2-(4-methoxyphenyl)ethyl]-5-[(pentan-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(2-methoxyacetamido)-1-[2-(4-methoxyphenyl)ethyl]-5-(pentan-3-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(1-ethylpropyl)amino]-3-[(methoxyacetyl)amino]-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.75967
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.218932
• LogD (pH = 7.4): 4.228898
• Log P: 4.2292094
• 摩尔折射率: 137.2961 cm^3
• 极化性: 51.811268 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: 5.15
• LOG S: -5.99
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 8