methyl 5-[(3-hydroxy-3-methylbutan-2-yl)amino]-3-(2-methoxyacetamido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 392663
• 分子式: C18H26N4O5
• 平均质量: 378.42284
• 单一同位素质量: 378.19031995
• SMILES: c1(c(c2c(n1C)ncc(c2)NC(C(O)(C)C)C)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(cnc2n(c1C(=O)OC)C)NC(C(O)(C)C)C
• InChI: InChI=1S/C18H26N4O5/c1-10(18(2,3)25)20-11-7-12-14(21-13(23)9-26-5)15(17(24)27-6)22(4)16(12)19-8-11/h7-8,10,20,25H,9H2,1-6H3,(H,21,23)
• InChIKey: GXJRXZAERZAGCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(3-hydroxy-3-methylbutan-2-yl)amino]-3-(2-methoxyacetamido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(3-hydroxy-3-methylbutan-2-yl)amino]-3-(2-methoxyacetamido)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(2-hydroxy-1,2-dimethylpropyl)amino]-3-[(methoxyacetyl)amino]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.762402
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.97126645
• LogD (pH = 7.4): 0.9786665
• Log P: 0.9789432
• 摩尔折射率: 103.018 cm^3
• 极化性: 38.60542 Å^3
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 1.49
• LOG S: -4.6
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 6