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

• ChemBase编号: 349058
• 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(NCc1c(cc(cc1)OC)OC)cn2)CCc1ncccc1)C(=O)OC
• Canonical SMILES: COc1ccc(c(c1)OC)CNc1cnc2c(c1)c(NC(=O)C1CCC1)c(n2CCc1ccccn1)C(=O)OC
• InChI: InChI=1S/C30H33N5O5/c1-38-23-11-10-20(25(16-23)39-2)17-32-22-15-24-26(34-29(36)19-7-6-8-19)27(30(37)40-3)35(28(24)33-18-22)14-12-21-9-4-5-13-31-21/h4-5,9-11,13,15-16,18-19,32H,6-8,12,14,17H2,1-3H3,(H,34,36)
• InChIKey: HJVGJYJJVWDSRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-cyclobutaneamido-5-{[(2,4-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-{[(2,4-dimethoxyphenyl)methyl]amino}-1-[2-(pyridin-2-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(cyclobutylcarbonyl)amino]-5-[(2,4-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): 3.942297
• LogD (pH = 7.4): 4.183988
• Log P: 4.188221
• 摩尔折射率: 152.9686 cm^3
• 极化性: 57.919388 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: -7.79
• 极化表面积: 116.6 Å^2
• 可自由旋转的化学键: 9