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

• ChemBase编号: 697608
• 分子式: C21H21N5
• 平均质量: 343.42494
• 单一同位素质量: 343.1796957
• SMILES: c12nc(cc(c3nc(c(c(c3)C)C)C)c1cc[nH]2)NCc1cnccc1
• Canonical SMILES: Cc1cc(nc(c1C)C)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C21H21N5/c1-13-9-19(25-15(3)14(13)2)18-10-20(26-21-17(18)6-8-23-21)24-12-16-5-4-7-22-11-16/h4-11H,12H2,1-3H3,(H2,23,24,26)
• InChIKey: RULYIXVOKDDSQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.8413515
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0124888
• LogD (pH = 7.4): 3.7512343
• Log P: 3.76945
• 摩尔折射率: 105.1844 cm^3
• 极化性: 41.062843 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.28
• LOG S: -3.21
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4