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

• ChemBase编号: 388167
• 分子式: C20H26N6O4
• 平均质量: 414.45824
• 单一同位素质量: 414.20155334
• SMILES: c1(c(c2c(n1C)ncc(c2)NC(CCn1nccc1)C)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(cnc2n(c1C(=O)OC)C)NC(CCn1cccn1)C
• InChI: InChI=1S/C20H26N6O4/c1-13(6-9-26-8-5-7-22-26)23-14-10-15-17(24-16(27)12-29-3)18(20(28)30-4)25(2)19(15)21-11-14/h5,7-8,10-11,13,23H,6,9,12H2,1-4H3,(H,24,27)
• InChIKey: YTGOORCUKCLWAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methoxyacetamido)-1-methyl-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-methyl-5-{[4-(pyrazol-1-yl)butan-2-yl]amino}pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(methoxyacetyl)amino]-1-methyl-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: 10.762457
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2500262
• LogD (pH = 7.4): 1.2611094
• Log P: 1.2614342
• 摩尔折射率: 125.5265 cm^3
• 极化性: 42.45745 Å^3
• 极化表面积: 112.3 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: 2.04
• LOG S: -5.29
• 极化表面积: 112.3 Å^2
• 可自由旋转的化学键: 8