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

• ChemBase编号: 841081
• 分子式: C29H31N5O3
• 平均质量: 497.58814
• 单一同位素质量: 497.24268988
• SMILES: c1(n(c2c(c1NC(=O)C1CCC1)cc(NCc1ccc(cc1)C)cn2)CCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccn2)c2c(c1NC(=O)C1CCC1)cc(cn2)NCc1ccc(cc1)C
• InChI: InChI=1S/C29H31N5O3/c1-19-9-11-20(12-10-19)17-31-23-16-24-25(33-28(35)21-6-5-7-21)26(29(36)37-2)34(27(24)32-18-23)15-13-22-8-3-4-14-30-22/h3-4,8-12,14,16,18,21,31H,5-7,13,15,17H2,1-2H3,(H,33,35)
• InChIKey: IWEXMTCJMSWOGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-cyclobutaneamido-5-{[(4-methylphenyl)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-methylphenyl)methyl]amino}-1-[2-(pyridin-2-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(cyclobutylcarbonyl)amino]-5-[(4-methylbenzyl)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): 4.7707806
• LogD (pH = 7.4): 5.0127482
• Log P: 5.016985
• 摩尔折射率: 145.0834 cm^3
• 极化性: 54.63794 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: 5.04
• LOG S: -8.55
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 9