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

• ChemBase编号: 332304
• 分子式: C30H33N5O5
• 平均质量: 543.61352
• 单一同位素质量: 543.24816918
• SMILES: c1(n(c2c(c1NC(=O)C1CCC1)cc(NCc1cc(cc(c1)OC)OC)cn2)CCc1ncccc1)C(=O)OC
• Canonical SMILES: COc1cc(CNc2cnc3c(c2)c(NC(=O)C2CCC2)c(n3CCc2ccccn2)C(=O)OC)cc(c1)OC
• InChI: InChI=1S/C30H33N5O5/c1-38-23-13-19(14-24(16-23)39-2)17-32-22-15-25-26(34-29(36)20-7-6-8-20)27(30(37)40-3)35(28(25)33-18-22)12-10-21-9-4-5-11-31-21/h4-5,9,11,13-16,18,20,32H,6-8,10,12,17H2,1-3H3,(H,34,36)
• InChIKey: APMPHVIWFRFIDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-cyclobutaneamido-5-{[(3,5-dimethoxyphenyl)methyl]amino}-1-[2-(pyridin-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-cyclobutaneamido-5-{[(3,5-dimethoxyphenyl)methyl]amino}-1-[2-(pyridin-2-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(cyclobutylcarbonyl)amino]-5-[(3,5-dimethoxybenzyl)amino]-1-[2-(2-pyridinyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.3018875
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.942037
• LogD (pH = 7.4): 4.1839848
• Log P: 4.188221
• 摩尔折射率: 152.9686 cm^3
• 极化性: 57.919212 Å^3
• 极化表面积: 116.6 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 4.55
• LOG S: -7.87
• 极化表面积: 116.6 Å^2
• 可自由旋转的化学键: 9