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

• ChemBase编号: 375771
• 分子式: C28H34N6O4
• 平均质量: 518.60736
• 单一同位素质量: 518.2641536
• SMILES: c1(n(c2c(c1NC(=O)C1CCC1)cc(NC1CCN(C(=O)C)CC1)cn2)CCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccn2)c2c(c1NC(=O)C1CCC1)cc(cn2)NC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C28H34N6O4/c1-18(35)33-13-9-21(10-14-33)31-22-16-23-24(32-27(36)19-6-5-7-19)25(28(37)38-2)34(26(23)30-17-22)15-11-20-8-3-4-12-29-20/h3-4,8,12,16-17,19,21,31H,5-7,9-11,13-15H2,1-2H3,(H,32,36)
• InChIKey: WQNNLISSPXPLKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-cyclobutaneamido-1-[2-(pyridin-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-cyclobutaneamido-1-[2-(pyridin-2-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(1-acetyl-4-piperidinyl)amino]-3-[(cyclobutylcarbonyl)amino]-1-[2-(2-pyridinyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.301891
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7851136
• LogD (pH = 7.4): 2.0285351
• Log P: 2.0327907
• 摩尔折射率: 145.1519 cm^3
• 极化性: 54.833336 Å^3
• 极化表面积: 118.45 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.75
• LOG S: -6.38
• 极化表面积: 118.45 Å^2
• 可自由旋转的化学键: 8