4-(4-methoxy-3-methylphenyl)-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 509401
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(c(cc1)OC)C)NCc1ncccc1
• Canonical SMILES: COc1ccc(cc1C)c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C21H20N4O/c1-14-11-15(6-7-19(14)26-2)18-12-20(25-21-17(18)8-10-23-21)24-13-16-5-3-4-9-22-16/h3-12H,13H2,1-2H3,(H2,23,24,25)
• InChIKey: KLWTVIFAKPFOJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxy-3-methylphenyl)-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-(4-methoxy-3-methylphenyl)-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-(4-methoxy-3-methylphenyl)-N-(2-pyridinylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 15.047338
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.157535
• LogD (pH = 7.4): 3.85493
• Log P: 3.8802812
• 摩尔折射率: 104.0216 cm^3
• 极化性: 40.937737 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.52
• LOG S: -3.42
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 5