methyl 5-{[1-(3,4-dimethoxyphenyl)propan-2-yl]amino}-3-acetamido-1-ethyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 427320
• 分子式: C24H30N4O5
• 平均质量: 454.5188
• 单一同位素质量: 454.22162008
• SMILES: c1(c(c2c(n1CC)ncc(c2)NC(Cc1cc(c(cc1)OC)OC)C)NC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC)c2c(c1NC(=O)C)cc(cn2)NC(Cc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C24H30N4O5/c1-7-28-22(24(30)33-6)21(27-15(3)29)18-12-17(13-25-23(18)28)26-14(2)10-16-8-9-19(31-4)20(11-16)32-5/h8-9,11-14,26H,7,10H2,1-6H3,(H,27,29)
• InChIKey: DLIWJLMVKHHFSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[1-(3,4-dimethoxyphenyl)propan-2-yl]amino}-3-acetamido-1-ethyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[1-(3,4-dimethoxyphenyl)propan-2-yl]amino}-3-acetamido-1-ethylpyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-{[2-(3,4-dimethoxyphenyl)-1-methylethyl]amino}-1-ethyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.467517
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.190397
• LogD (pH = 7.4): 3.200449
• Log P: 3.200615
• 摩尔折射率: 128.2579 cm^3
• 极化性: 48.120766 Å^3
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.17
• LOG S: -5.92
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 6