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

• ChemBase编号: 499222
• 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(NCc1c(c(F)ccc1)F)cn2)CCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccn2)c2c(c1NC(=O)C1CCC1)cc(cn2)NCc1cccc(c1F)F
• InChI: InChI=1S/C28H27F2N5O3/c1-38-28(37)25-24(34-27(36)17-6-4-7-17)21-14-20(32-15-18-8-5-10-22(29)23(18)30)16-33-26(21)35(25)13-11-19-9-2-3-12-31-19/h2-3,5,8-10,12,14,16-17,32H,4,6-7,11,13,15H2,1H3,(H,34,36)
• InChIKey: ZJJCQQBCACCNRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-cyclobutaneamido-5-{[(2,3-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-{[(2,3-difluorophenyl)methyl]amino}-1-[2-(pyridin-2-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(cyclobutylcarbonyl)amino]-5-[(2,3-difluorobenzyl)amino]-1-[2-(2-pyridinyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.301887
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.5430865
• LogD (pH = 7.4): 4.784735
• Log P: 4.788967
• 摩尔折射率: 140.475 cm^3
• 极化性: 52.24174 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: -9.37
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 9