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

• ChemBase编号: 447202
• 分子式: C24H30N4O5
• 平均质量: 454.5188
• 单一同位素质量: 454.22162008
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(NC(C)C)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(cnc2n(c1C(=O)OC)CCc1ccc(cc1)OC)NC(C)C
• InChI: InChI=1S/C24H30N4O5/c1-15(2)26-17-12-19-21(27-20(29)14-31-3)22(24(30)33-5)28(23(19)25-13-17)11-10-16-6-8-18(32-4)9-7-16/h6-9,12-13,15,26H,10-11,14H2,1-5H3,(H,27,29)
• InChIKey: XYQOKVJCZGKMEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methoxyacetamido)-1-[2-(4-methoxyphenyl)ethyl]-5-[(propan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-(isopropylamino)-3-(2-methoxyacetamido)-1-[2-(4-methoxyphenyl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-(isopropylamino)-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: 10.759672
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.1731012
• LogD (pH = 7.4): 3.183843
• Log P: 3.1841645
• 摩尔折射率: 128.2481 cm^3
• 极化性: 48.135075 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: 4.09
• LOG S: -5.85
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 7