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

• ChemBase编号: 323338
• 分子式: C29H30FN5O4
• 平均质量: 531.5780032
• 单一同位素质量: 531.22818269
• SMILES: c1(n(c2c(c1NC(=O)C1CCC1)cc(NCc1cc(c(cc1)F)OC)cn2)CCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccn2)c2c(c1NC(=O)C1CCC1)cc(cn2)NCc1ccc(c(c1)OC)F
• InChI: InChI=1S/C29H30FN5O4/c1-38-24-14-18(9-10-23(24)30)16-32-21-15-22-25(34-28(36)19-6-5-7-19)26(29(37)39-2)35(27(22)33-17-21)13-11-20-8-3-4-12-31-20/h3-4,8-10,12,14-15,17,19,32H,5-7,11,13,16H2,1-2H3,(H,34,36)
• InChIKey: SFBREGKDDYTYPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-cyclobutaneamido-5-{[(4-fluoro-3-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-{[(4-fluoro-3-methoxyphenyl)methyl]amino}-1-[2-(pyridin-2-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(cyclobutylcarbonyl)amino]-5-[(4-fluoro-3-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: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.2424006
• LogD (pH = 7.4): 4.484358
• Log P: 4.488594
• 摩尔折射率: 146.7218 cm^3
• 极化性: 55.074802 Å^3
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.54
• LOG S: -8.27
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 9