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

• ChemBase编号: 438779
• 分子式: C28H27F2N5O3
• 平均质量: 519.5424864
• 单一同位素质量: 519.20819619
• SMILES: c1(n(c2c(c1NC(=O)C1CCC1)cc(NCc1cc(c(cc1)F)F)cn2)CCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccn2)c2c(c1NC(=O)C1CCC1)cc(cn2)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C28H27F2N5O3/c1-38-28(37)25-24(34-27(36)18-5-4-6-18)21-14-20(32-15-17-8-9-22(29)23(30)13-17)16-33-26(21)35(25)12-10-19-7-2-3-11-31-19/h2-3,7-9,11,13-14,16,18,32H,4-6,10,12,15H2,1H3,(H,34,36)
• InChIKey: HQDQTIIEUBZISB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-cyclobutaneamido-5-{[(3,4-difluorophenyl)methyl]amino}-1-[2-(pyridin-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-cyclobutaneamido-5-{[(3,4-difluorophenyl)methyl]amino}-1-[2-(pyridin-2-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(cyclobutylcarbonyl)amino]-5-[(3,4-difluorobenzyl)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): 4.5427747
• LogD (pH = 7.4): 4.784731
• Log P: 4.788967
• 摩尔折射率: 140.475 cm^3
• 极化性: 52.241886 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: 4.76
• LOG S: -8.67
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 9