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

• ChemBase编号: 403851
• 分子式: C22H26N4O5
• 平均质量: 426.46564
• 单一同位素质量: 426.19031995
• SMILES: c1(c(c2c(n1C)ncc(c2)NCc1c(c(c(cc1)OC)C)OC)NC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)c2c(c1NC(=O)C)cc(cn2)NCc1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C22H26N4O5/c1-12-17(29-4)8-7-14(20(12)30-5)10-23-15-9-16-18(25-13(2)27)19(22(28)31-6)26(3)21(16)24-11-15/h7-9,11,23H,10H2,1-6H3,(H,25,27)
• InChIKey: BAFRWFGJIUOMOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.470519
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.6431742
• LogD (pH = 7.4): 2.6518447
• Log P: 2.651992
• 摩尔折射率: 119.3767 cm^3
• 极化性: 44.445457 Å^3
• 极化表面积: 103.71 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: 2
• Log P: 3.54
• LOG S: -6.02
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 5