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

• ChemBase编号: 390154
• 分子式: C26H32N4O5
• 平均质量: 480.55608
• 单一同位素质量: 480.23727014
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(NC1CCCC1)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c(C(=O)OC)n(c2c1cc(cn2)NC1CCCC1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C26H32N4O5/c1-33-16-22(31)29-23-21-14-19(28-18-6-4-5-7-18)15-27-25(21)30(24(23)26(32)35-3)13-12-17-8-10-20(34-2)11-9-17/h8-11,14-15,18,28H,4-7,12-13,16H2,1-3H3,(H,29,31)
• InChIKey: KWMSUWVRFLSJFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(cyclopentylamino)-3-(2-methoxyacetamido)-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-(cyclopentylamino)-3-(2-methoxyacetamido)-1-[2-(4-methoxyphenyl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-(cyclopentylamino)-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): 3.7552776
• LogD (pH = 7.4): 3.765173
• Log P: 3.7654834
• 摩尔折射率: 135.4939 cm^3
• 极化性: 51.087715 Å^3
• 极化表面积: 103.71 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: 7
• 质子供体: 2
• Log P: 4.72
• LOG S: -6.5
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 8