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

• ChemBase编号: 581961
• 分子式: C22H26N4O6
• 平均质量: 442.46504
• 单一同位素质量: 442.18523457
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NC(C(=O)OC)C)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: COC(=O)C(Nc1cnc2c(c1)c(NC(=O)c1ccoc1)c(n2CC(C)C)C(=O)OC)C
• InChI: InChI=1S/C22H26N4O6/c1-12(2)10-26-18(22(29)31-5)17(25-20(27)14-6-7-32-11-14)16-8-15(9-23-19(16)26)24-13(3)21(28)30-4/h6-9,11-13,24H,10H2,1-5H3,(H,25,27)
• InChIKey: DBYWTVYRGPDUDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(furan-3-amido)-5-[(1-methoxy-1-oxopropan-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-methoxy-1-oxopropan-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-methyl-2-oxoethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.10689
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1595085
• LogD (pH = 7.4): 3.1607804
• Log P: 3.1608047
• 摩尔折射率: 119.0722 cm^3
• 极化性: 44.509846 Å^3
• 极化表面积: 124.69 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: 8
• 质子供体: 2
• Log P: 3.98
• LOG S: -5.54
• 极化表面积: 124.69 Å^2
• 可自由旋转的化学键: 7