methyl 5-[(3-hydroxy-3-methylbutan-2-yl)amino]-1-methyl-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 314541
• 分子式: C24H30N4O4
• 平均质量: 438.5194
• 单一同位素质量: 438.22670546
• SMILES: c1(c(c2c(n1C)ncc(c2)NC(C(O)(C)C)C)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)CCc2ccccc2)c2c(n1C)ncc(c2)NC(C(O)(C)C)C
• InChI: InChI=1S/C24H30N4O4/c1-15(24(2,3)31)26-17-13-18-20(21(23(30)32-5)28(4)22(18)25-14-17)27-19(29)12-11-16-9-7-6-8-10-16/h6-10,13-15,26,31H,11-12H2,1-5H3,(H,27,29)
• InChIKey: UDPNMAKNXQPPDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(3-hydroxy-3-methylbutan-2-yl)amino]-1-methyl-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(3-hydroxy-3-methylbutan-2-yl)amino]-1-methyl-3-(3-phenylpropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(2-hydroxy-1,2-dimethylpropyl)amino]-1-methyl-3-[(3-phenylpropanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.378815
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.4242647
• LogD (pH = 7.4): 3.4318318
• Log P: 3.4319732
• 摩尔折射率: 125.8875 cm^3
• 极化性: 47.450703 Å^3
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 3.93
• LOG S: -6.95
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 8