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

• ChemBase编号: 326210
• 分子式: C19H20N6S
• 平均质量: 364.4673
• 单一同位素质量: 364.14701567
• SMILES: c12nc([nH]c1cnn2C1CCN(CC1)C)c1sc(cc1)c1ncccc1
• Canonical SMILES: CN1CCC(CC1)n1ncc2c1nc([nH]2)c1ccc(s1)c1ccccn1
• InChI: InChI=1S/C19H20N6S/c1-24-10-7-13(8-11-24)25-19-15(12-21-25)22-18(23-19)17-6-5-16(26-17)14-4-2-3-9-20-14/h2-6,9,12-13H,7-8,10-11H2,1H3,(H,22,23)
• InChIKey: NOWQXELTLPQTFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.374357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.85926116
• LogD (pH = 7.4): 0.7237932
• Log P: 1.5726767
• 摩尔折射率: 123.908 cm^3
• 极化性: 41.576393 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -3.66
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 3