2-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}pyrimidine

• ChemBase编号: 338727
• 分子式: C16H15N5
• 平均质量: 277.3238
• 单一同位素质量: 277.13274551
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(c1ncccn1)C2
• Canonical SMILES: c1ccc(cc1)c1[nH]c2c(n1)CN(CC2)c1ncccn1
• InChI: InChI=1S/C16H15N5/c1-2-5-12(6-3-1)15-19-13-7-10-21(11-14(13)20-15)16-17-8-4-9-18-16/h1-6,8-9H,7,10-11H2,(H,19,20)
• InChIKey: BJSSCTQDPBVLEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}pyrimidine
• IUPAC传统名: 2-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}pyrimidine
• 别名: 2-phenyl-5-pyrimidin-2-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.246493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7712233
• LogD (pH = 7.4): 2.267221
• Log P: 2.2799988
• 摩尔折射率: 92.5412 cm^3
• 极化性: 31.068657 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.46
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 2