methyl 3-(furan-3-amido)-5-[(4-hydroxy-4-methylpentan-2-yl)amino]-1-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 469189
• 分子式: C24H32N4O5
• 平均质量: 456.53468
• 单一同位素质量: 456.23727014
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NC(CC(O)(C)C)C)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)c1ccoc1)cc(cn2)NC(CC(O)(C)C)C
• InChI: InChI=1S/C24H32N4O5/c1-14(2)12-28-20(23(30)32-6)19(27-22(29)16-7-8-33-13-16)18-9-17(11-25-21(18)28)26-15(3)10-24(4,5)31/h7-9,11,13-15,26,31H,10,12H2,1-6H3,(H,27,29)
• InChIKey: UZQQVZGRVFCQPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(furan-3-amido)-5-[(4-hydroxy-4-methylpentan-2-yl)amino]-1-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(furan-3-amido)-5-[(4-hydroxy-4-methylpentan-2-yl)amino]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(3-furoylamino)-5-[(3-hydroxy-1,3-dimethylbutyl)amino]-1-isobutyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.134268
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.4415195
• LogD (pH = 7.4): 3.4516091
• Log P: 3.4517477
• 摩尔折射率: 128.3581 cm^3
• 极化性: 48.004524 Å^3
• 极化表面积: 118.62 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 4.32
• LOG S: -5.9
• 极化表面积: 118.62 Å^2
• 可自由旋转的化学键: 8