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

• ChemBase编号: 459382
• 分子式: C30H33N5O4
• 平均质量: 527.61412
• 单一同位素质量: 527.25325456
• SMILES: c1(n(c2c(c1NC(=O)C1CCC1)cc(NCc1cc(c(cc1)OC)C)cn2)CCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccn2)c2c(c1NC(=O)C1CCC1)cc(cn2)NCc1ccc(c(c1)C)OC
• InChI: InChI=1S/C30H33N5O4/c1-19-15-20(10-11-25(19)38-2)17-32-23-16-24-26(34-29(36)21-7-6-8-21)27(30(37)39-3)35(28(24)33-18-23)14-12-22-9-4-5-13-31-22/h4-5,9-11,13,15-16,18,21,32H,6-8,12,14,17H2,1-3H3,(H,34,36)
• InChIKey: WBMZYAPSLHUTOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-cyclobutaneamido-5-{[(4-methoxy-3-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-methoxy-3-methylphenyl)methyl]amino}-1-[2-(pyridin-2-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(cyclobutylcarbonyl)amino]-5-[(4-methoxy-3-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: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.613111
• LogD (pH = 7.4): 4.8550773
• Log P: 4.8593135
• 摩尔折射率: 151.5466 cm^3
• 极化性: 57.15828 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: 4.96
• LOG S: -8.53
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 9