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

• ChemBase编号: 379774
• 分子式: C23H28N4O4
• 平均质量: 424.49282
• 单一同位素质量: 424.2110554
• SMILES: c1(c(c2c(n1C)ncc(c2)NC(CCc1ccc(cc1)OC)C)NC(=O)C)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)CCC(Nc1cnc2c(c1)c(NC(=O)C)c(n2C)C(=O)OC)C
• InChI: InChI=1S/C23H28N4O4/c1-14(6-7-16-8-10-18(30-4)11-9-16)25-17-12-19-20(26-15(2)28)21(23(29)31-5)27(3)22(19)24-13-17/h8-14,25H,6-7H2,1-5H3,(H,26,28)
• InChIKey: BVSSLEVZQXGRGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-acetamido-5-{[4-(4-methoxyphenyl)butan-2-yl]amino}-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-acetamido-5-{[4-(4-methoxyphenyl)butan-2-yl]amino}-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-{[3-(4-methoxyphenyl)-1-methylpropyl]amino}-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.470526
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.434532
• LogD (pH = 7.4): 3.4458644
• Log P: 3.4460468
• 摩尔折射率: 121.6471 cm^3
• 极化性: 45.5911 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.28
• LOG S: -6.49
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7