2-[1-(1-methylpiperidin-4-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]pyridine

• ChemBase编号: 747290
• 分子式: C15H18N6
• 平均质量: 282.34362
• 单一同位素质量: 282.15929461
• SMILES: c12nc([nH]c1cnn2C1CCN(CC1)C)c1ncccc1
• Canonical SMILES: CN1CCC(CC1)n1ncc2c1nc([nH]2)c1ccccn1
• InChI: InChI=1S/C15H18N6/c1-20-8-5-11(6-9-20)21-15-13(10-17-21)18-14(19-15)12-4-2-3-7-16-12/h2-4,7,10-11H,5-6,8-9H2,1H3,(H,18,19)
• InChIKey: PYRHGNPRXHUISN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-methylpiperidin-4-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]pyridine
• IUPAC传统名: 2-[1-(1-methylpiperidin-4-yl)-4H-pyrazolo[3,4-d]imidazol-5-yl]pyridine
• 别名: 1-(1-methyl-4-piperidinyl)-5-(2-pyridinyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.202343
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2719138
• LogD (pH = 7.4): -0.7143045
• Log P: 0.04899457
• 摩尔折射率: 102.0978 cm^3
• 极化性: 31.938457 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -1.41
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 2