N2-{[2-(1H-imidazol-1-yl)phenyl]methyl}-6-(pyridin-3-yl)pyrazine-2,3-diamine

• ChemBase编号: 507735
• 分子式: C19H17N7
• 平均质量: 343.38518
• 单一同位素质量: 343.15454358
• SMILES: n1c(c(ncc1c1cnccc1)N)NCc1c(n2cncc2)cccc1
• Canonical SMILES: Nc1ncc(nc1NCc1ccccc1n1ccnc1)c1cccnc1
• InChI: InChI=1S/C19H17N7/c20-18-19(25-16(12-23-18)14-5-3-7-21-10-14)24-11-15-4-1-2-6-17(15)26-9-8-22-13-26/h1-10,12-13H,11H2,(H2,20,23)(H,24,25)
• InChIKey: RLTGYYVISWBZKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-{[2-(1H-imidazol-1-yl)phenyl]methyl}-6-(pyridin-3-yl)pyrazine-2,3-diamine
• IUPAC传统名: N2-{[2-(imidazol-1-yl)phenyl]methyl}-6-(pyridin-3-yl)pyrazine-2,3-diamine
• 别名: N~3~-[2-(1H-imidazol-1-yl)benzyl]-5-pyridin-3-ylpyrazine-2,3-diamine

理论计算性质

JChem

• Acid pKa: 18.126795
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1785825
• LogD (pH = 7.4): 1.6410728
• Log P: 1.673709
• 摩尔折射率: 112.4337 cm^3
• 极化性: 39.416912 Å^3
• 极化表面积: 94.54 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: 4
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.78
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 5