5-(4-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)-1H-imidazol-2-amine

• ChemBase编号: 725789
• 分子式: C22H19N7
• 平均质量: 381.43316
• 单一同位素质量: 381.17019364
• SMILES: c12nc(cc(c1cc[nH]2)c1ccc(c2[nH]c(nc2)N)cc1)NCc1cnccc1
• Canonical SMILES: Nc1ncc([nH]1)c1ccc(cc1)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C22H19N7/c23-22-27-13-19(28-22)16-5-3-15(4-6-16)18-10-20(29-21-17(18)7-9-25-21)26-12-14-2-1-8-24-11-14/h1-11,13H,12H2,(H3,23,27,28)(H2,25,26,29)
• InChIKey: VIMPNCVTGIRTMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)-1H-imidazol-2-amine
• IUPAC传统名: 4-(4-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)-3H-imidazol-2-amine
• 别名: 4-[4-(2-amino-1H-imidazol-5-yl)phenyl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 12.628056
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.9717666
• LogD (pH = 7.4): 1.8061953
• Log P: 2.7471397
• 摩尔折射率: 115.1816 cm^3
• 极化性: 45.576576 Å^3
• 极化表面积: 108.3 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: 4
• Log P: 2.09
• LOG S: -2.47
• 极化表面积: 108.3 Å^2
• 可自由旋转的化学键: 5