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

• ChemBase编号: 557970
• 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(c(OC)ccc1)OC)cn2)CCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccn2)c2c(c1NC(=O)C1CCC1)cc(cn2)NCc1cccc(c1OC)OC
• InChI: InChI=1S/C30H33N5O5/c1-38-24-12-7-10-20(27(24)39-2)17-32-22-16-23-25(34-29(36)19-8-6-9-19)26(30(37)40-3)35(28(23)33-18-22)15-13-21-11-4-5-14-31-21/h4-5,7,10-12,14,16,18-19,32H,6,8-9,13,15,17H2,1-3H3,(H,34,36)
• InChIKey: NGQOICIPSKBHSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-cyclobutaneamido-5-{[(2,3-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-{[(2,3-dimethoxyphenyl)methyl]amino}-1-[2-(pyridin-2-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(cyclobutylcarbonyl)amino]-5-[(2,3-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): 3.942307
• LogD (pH = 7.4): 4.183988
• Log P: 4.188221
• 摩尔折射率: 152.9686 cm^3
• 极化性: 57.92091 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: 4.2
• LOG S: -7.65
• 极化表面积: 116.6 Å^2
• 可自由旋转的化学键: 9