2-[5-(2-phenylethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine

• ChemBase编号: 720630
• 分子式: C19H20N4
• 平均质量: 304.3889
• 单一同位素质量: 304.16879666
• SMILES: c12C(N(CCc1[nH]cn2)CCc1ccccc1)c1ncccc1
• Canonical SMILES: c1ccc(cc1)CCN1CCc2c(C1c1ccccn1)nc[nH]2
• InChI: InChI=1S/C19H20N4/c1-2-6-15(7-3-1)9-12-23-13-10-16-18(22-14-21-16)19(23)17-8-4-5-11-20-17/h1-8,11,14,19H,9-10,12-13H2,(H,21,22)
• InChIKey: GKBHONHOMUPVNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2-phenylethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine
• IUPAC传统名: 2-[5-(2-phenylethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine
• 别名: 5-(2-phenylethyl)-4-pyridin-2-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.919698
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6409127
• LogD (pH = 7.4): 2.6505773
• Log P: 2.7265742
• 摩尔折射率: 91.5274 cm^3
• 极化性: 35.297882 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 1.5
• LOG S: -1.4
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4