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

• ChemBase编号: 392354
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: c1(c(c2c(n1C)ncc(c2)NC(C(O)(C)C)C)NC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)c2c(c1NC(=O)C)cc(cn2)NC(C(O)(C)C)C
• InChI: InChI=1S/C17H24N4O4/c1-9(17(3,4)24)19-11-7-12-13(20-10(2)22)14(16(23)25-6)21(5)15(12)18-8-11/h7-9,19,24H,1-6H3,(H,20,22)
• InChIKey: GZAJBUSGZYVHND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.47027
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.145352
• LogD (pH = 7.4): 1.1529316
• Log P: 1.1530648
• 摩尔折射率: 96.5646 cm^3
• 极化性: 36.048412 Å^3
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.83
• LOG S: -4.81
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 5