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

• ChemBase编号: 521064
• 分子式: C26H24N4O6
• 平均质量: 488.49196
• 单一同位素质量: 488.16958451
• SMILES: c1(c(c2c(n1C)ncc(c2)NCc1cc2c(OCO2)cc1)NC(=O)c1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1c2cc(NCc3ccc4c(c3)OCO4)cnc2n(c1C(=O)OC)C
• InChI: InChI=1S/C26H24N4O6/c1-30-23(26(32)34-3)22(29-25(31)16-5-7-18(33-2)8-6-16)19-11-17(13-28-24(19)30)27-12-15-4-9-20-21(10-15)36-14-35-20/h4-11,13,27H,12,14H2,1-3H3,(H,29,31)
• InChIKey: DJYPAGVLUCQPPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.780758
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.7646074
• LogD (pH = 7.4): 3.7735345
• Log P: 3.77365
• 摩尔折射率: 134.3097 cm^3
• 极化性: 50.356083 Å^3
• 极化表面积: 112.94 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: 8
• 质子供体: 2
• Log P: 4.17
• LOG S: -6.32
• 极化表面积: 112.94 Å^2
• 可自由旋转的化学键: 6