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

• ChemBase编号: 674453
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: c12nc([nH]c1cnn2C1CCN(CC1)C)c1ccc(OCc2ncccc2)cc1
• Canonical SMILES: CN1CCC(CC1)n1ncc2c1nc([nH]2)c1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C22H24N6O/c1-27-12-9-18(10-13-27)28-22-20(14-24-28)25-21(26-22)16-5-7-19(8-6-16)29-15-17-4-2-3-11-23-17/h2-8,11,14,18H,9-10,12-13,15H2,1H3,(H,25,26)
• InChIKey: MFWNMCDWNUUHMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.520456
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.048972
• LogD (pH = 7.4): 0.58853716
• Log P: 1.7572343
• 摩尔折射率: 133.0234 cm^3
• 极化性: 44.03704 Å^3
• 极化表面积: 71.86 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: 5
• 质子供体: 1
• Log P: 2.86
• LOG S: -2.16
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 5