methyl 3-(2-methoxyacetamido)-1-(3-methylbutyl)-5-{[4-(1H-pyrazol-1-yl)butan-2-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 314891
• 分子式: C24H34N6O4
• 平均质量: 470.56456
• 单一同位素质量: 470.2641536
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(NC(CCn1nccc1)C)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(cnc2n(c1C(=O)OC)CCC(C)C)NC(CCn1cccn1)C
• InChI: InChI=1S/C24H34N6O4/c1-16(2)7-12-30-22(24(32)34-5)21(28-20(31)15-33-4)19-13-18(14-25-23(19)30)27-17(3)8-11-29-10-6-9-26-29/h6,9-10,13-14,16-17,27H,7-8,11-12,15H2,1-5H3,(H,28,31)
• InChIKey: URJWOIYMYLOSMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methoxyacetamido)-1-(3-methylbutyl)-5-{[4-(1H-pyrazol-1-yl)butan-2-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(2-methoxyacetamido)-1-(3-methylbutyl)-5-{[4-(pyrazol-1-yl)butan-2-yl]amino}pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(methoxyacetyl)amino]-1-(3-methylbutyl)-5-{[1-methyl-3-(1H-pyrazol-1-yl)propyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.759874
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.8617394
• LogD (pH = 7.4): 2.8720367
• Log P: 2.8723524
• 摩尔折射率: 143.9487 cm^3
• 极化性: 49.798023 Å^3
• 极化表面积: 112.3 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 4.03
• LOG S: -6.58
• 极化表面积: 112.3 Å^2
• 可自由旋转的化学键: 10