4-({3-[1-(pyridin-4-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenyl}methyl)morpholine

• ChemBase编号: 759329
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c12nc([nH]c1cnn2Cc1ccncc1)c1cc(CN2CCOCC2)ccc1
• Canonical SMILES: O1CCN(CC1)Cc1cccc(c1)c1[nH]c2c(n1)n(nc2)Cc1ccncc1
• InChI: InChI=1S/C21H22N6O/c1-2-17(14-26-8-10-28-11-9-26)12-18(3-1)20-24-19-13-23-27(21(19)25-20)15-16-4-6-22-7-5-16/h1-7,12-13H,8-11,14-15H2,(H,24,25)
• InChIKey: XAVMBFJQSKKBHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[1-(pyridin-4-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenyl}methyl)morpholine
• IUPAC传统名: 4-({3-[1-(pyridin-4-ylmethyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]phenyl}methyl)morpholine
• 别名: 5-[3-(4-morpholinylmethyl)phenyl]-1-(4-pyridinylmethyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.302991
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.36671042
• LogD (pH = 7.4): 1.8265989
• Log P: 1.9528441
• 摩尔折射率: 129.2485 cm^3
• 极化性: 42.20875 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: 2.54
• LOG S: -1.79
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 5