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

• ChemBase编号: 833690
• 分子式: C22H28N4O5
• 平均质量: 428.48152
• 单一同位素质量: 428.20597002
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NC(COC)C)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: COCC(Nc1cnc2c(c1)c(NC(=O)c1ccoc1)c(n2CC(C)C)C(=O)OC)C
• InChI: InChI=1S/C22H28N4O5/c1-13(2)10-26-19(22(28)30-5)18(25-21(27)15-6-7-31-12-15)17-8-16(9-23-20(17)26)24-14(3)11-29-4/h6-9,12-14,24H,10-11H2,1-5H3,(H,25,27)
• InChIKey: VVTDQVXUMFLCGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.134342
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3301759
• LogD (pH = 7.4): 3.3376584
• Log P: 3.3377628
• 摩尔折射率: 119.1869 cm^3
• 极化性: 44.40434 Å^3
• 极化表面积: 107.62 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: 2
• Log P: 3.87
• LOG S: -5.35
• 极化表面积: 107.62 Å^2
• 可自由旋转的化学键: 7