methyl 3-(2-methoxyacetamido)-1-methyl-5-(propylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 421361
• 分子式: C16H22N4O4
• 平均质量: 334.37028
• 单一同位素质量: 334.1641052
• SMILES: c1(c(c2c(n1C)ncc(c2)NCCC)NC(=O)COC)C(=O)OC
• Canonical SMILES: CCCNc1cnc2c(c1)c(NC(=O)COC)c(n2C)C(=O)OC
• InChI: InChI=1S/C16H22N4O4/c1-5-6-17-10-7-11-13(19-12(21)9-23-3)14(16(22)24-4)20(2)15(11)18-8-10/h7-8,17H,5-6,9H2,1-4H3,(H,19,21)
• InChIKey: BLYRCPCDCYJSIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.762468
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4211572
• LogD (pH = 7.4): 1.4342968
• Log P: 1.4346489
• 摩尔折射率: 92.5225 cm^3
• 极化性: 34.285137 Å^3
• 极化表面积: 94.48 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: 6
• 质子供体: 2
• Log P: 2.29
• LOG S: -4.24
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 4