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

• ChemBase编号: 569682
• 分子式: C31H35N5O5
• 平均质量: 557.6401
• 单一同位素质量: 557.26381925
• SMILES: c1(n(c2c(c1NC(=O)C1CCC1)cc(NCc1cc(c(cc1)OC)OCC)cn2)CCc1ncccc1)C(=O)OC
• Canonical SMILES: CCOc1cc(CNc2cnc3c(c2)c(NC(=O)C2CCC2)c(n3CCc2ccccn2)C(=O)OC)ccc1OC
• InChI: InChI=1S/C31H35N5O5/c1-4-41-26-16-20(11-12-25(26)39-2)18-33-23-17-24-27(35-30(37)21-8-7-9-21)28(31(38)40-3)36(29(24)34-19-23)15-13-22-10-5-6-14-32-22/h5-6,10-12,14,16-17,19,21,33H,4,7-9,13,15,18H2,1-3H3,(H,35,37)
• InChIKey: RFKYPECKCNJCAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-cyclobutaneamido-5-{[(3-ethoxy-4-methoxyphenyl)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-ethoxy-4-methoxyphenyl)methyl]amino}-1-[2-(pyridin-2-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(cyclobutylcarbonyl)amino]-5-[(3-ethoxy-4-methoxybenzyl)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): 4.2988353
• LogD (pH = 7.4): 4.5407925
• Log P: 4.5450287
• 摩尔折射率: 157.7172 cm^3
• 极化性: 59.75957 Å^3
• 极化表面积: 116.6 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 4.73
• LOG S: -8.4
• 极化表面积: 116.6 Å^2
• 可自由旋转的化学键: 9