methyl 3-(4-methoxybenzamido)-5-[(1-methoxypropan-2-yl)amino]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 819915
• 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)NC(COC)C)NC(=O)c1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COCC(Nc1cnc2c(c1)c(NC(=O)c1ccc(cc1)OC)c(n2C)C(=O)OC)C
• InChI: InChI=1S/C22H26N4O5/c1-13(12-29-3)24-15-10-17-18(19(22(28)31-5)26(2)20(17)23-11-15)25-21(27)14-6-8-16(30-4)9-7-14/h6-11,13,24H,12H2,1-5H3,(H,25,27)
• InChIKey: KHPPXGXCTGIEJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4-methoxybenzamido)-5-[(1-methoxypropan-2-yl)amino]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(4-methoxybenzamido)-5-[(1-methoxypropan-2-yl)amino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(4-methoxybenzoyl)amino]-5-[(2-methoxy-1-methylethyl)amino]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.7807
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7873328
• LogD (pH = 7.4): 2.795438
• Log P: 2.7955427
• 摩尔折射率: 119.3925 cm^3
• 极化性: 44.5132 Å^3
• 极化表面积: 103.71 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: 7
• 质子供体: 2
• Log P: 3.32
• LOG S: -5.57
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 6