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

• ChemBase编号: 506914
• 分子式: C28H28FN5O3
• 平均质量: 501.5520232
• 单一同位素质量: 501.217618
• SMILES: c1(n(c2c(c1NC(=O)C1CCC1)cc(NCc1ccc(F)cc1)cn2)CCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccn2)c2c(c1NC(=O)C1CCC1)cc(cn2)NCc1ccc(cc1)F
• InChI: InChI=1S/C28H28FN5O3/c1-37-28(36)25-24(33-27(35)19-5-4-6-19)23-15-22(31-16-18-8-10-20(29)11-9-18)17-32-26(23)34(25)14-12-21-7-2-3-13-30-21/h2-3,7-11,13,15,17,19,31H,4-6,12,14,16H2,1H3,(H,33,35)
• InChIKey: IISGREBXPMUPBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-cyclobutaneamido-5-{[(4-fluorophenyl)methyl]amino}-1-[2-(pyridin-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-cyclobutaneamido-5-{[(4-fluorophenyl)methyl]amino}-1-[2-(pyridin-2-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(cyclobutylcarbonyl)amino]-5-[(4-fluorobenzyl)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: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.4000616
• LogD (pH = 7.4): 4.642029
• Log P: 4.6462655
• 摩尔折射率: 140.2586 cm^3
• 极化性: 52.541676 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.68
• LOG S: -8.34
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 9