4-(3,5-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 860799
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(cc(c1)OC)OC)NCc1ccncc1
• Canonical SMILES: COc1cc(OC)cc(c1)c1cc(NCc2ccncc2)nc2c1cc[nH]2
• InChI: InChI=1S/C21H20N4O2/c1-26-16-9-15(10-17(11-16)27-2)19-12-20(25-21-18(19)5-8-23-21)24-13-14-3-6-22-7-4-14/h3-12H,13H2,1-2H3,(H2,23,24,25)
• InChIKey: DJOREVOCZMZQOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-(3,5-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-(3,5-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 15.042778
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.488141
• LogD (pH = 7.4): 3.1123712
• Log P: 3.1277165
• 摩尔折射率: 105.9658 cm^3
• 极化性: 41.658775 Å^3
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.66
• LOG S: -2.8
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 6