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

• ChemBase编号: 555717
• 分子式: C25H30N4O5
• 平均质量: 466.5295
• 单一同位素质量: 466.22162008
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(NC1CCC1)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c(C(=O)OC)n(c2c1cc(cn2)NC1CCC1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C25H30N4O5/c1-32-15-21(30)28-22-20-13-18(27-17-5-4-6-17)14-26-24(20)29(23(22)25(31)34-3)12-11-16-7-9-19(33-2)10-8-16/h7-10,13-14,17,27H,4-6,11-12,15H2,1-3H3,(H,28,30)
• InChIKey: MOTOZSLOAGZFMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(cyclobutylamino)-3-(2-methoxyacetamido)-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-(cyclobutylamino)-3-(2-methoxyacetamido)-1-[2-(4-methoxyphenyl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-(cyclobutylamino)-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): 3.3107092
• LogD (pH = 7.4): 3.3206043
• Log P: 3.3209147
• 摩尔折射率: 130.8929 cm^3
• 极化性: 49.250095 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: 4.16
• LOG S: -6.14
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 8