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

• ChemBase编号: 841497
• 分子式: C22H28N4O4
• 平均质量: 412.48212
• 单一同位素质量: 412.2110554
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NCC(C)C)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)c1ccoc1)cc(cn2)NCC(C)C
• InChI: InChI=1S/C22H28N4O4/c1-13(2)9-23-16-8-17-18(25-21(27)15-6-7-30-12-15)19(22(28)29-5)26(11-14(3)4)20(17)24-10-16/h6-8,10,12-14,23H,9,11H2,1-5H3,(H,25,27)
• InChIKey: QWORAKVABKZHPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.134817
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.200484
• LogD (pH = 7.4): 4.212305
• Log P: 4.2124662
• 摩尔折射率: 117.4688 cm^3
• 极化性: 43.68946 Å^3
• 极化表面积: 98.39 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: 2
• Log P: 5.16
• LOG S: -5.86
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 6