4-[5-(dimethyl-1,2-oxazol-4-yl)-1H,4H-pyrazolo[3,4-d]imidazol-1-yl]-1-methylpiperidine

• ChemBase编号: 675271
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: c12nc(c3c(onc3C)C)[nH]c1cnn2C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)n1ncc2c1nc([nH]2)c1c(C)noc1C
• InChI: InChI=1S/C15H20N6O/c1-9-13(10(2)22-19-9)14-17-12-8-16-21(15(12)18-14)11-4-6-20(3)7-5-11/h8,11H,4-7H2,1-3H3,(H,17,18)
• InChIKey: VMEPUHSIXMXGFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -1.167716
• Log P: -0.30441928
• 摩尔折射率: 105.8099 cm^3
• 极化性: 32.346348 Å^3
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 8.399763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.751567

Provided by Chembridge

• Log P: 0.63
• LOG S: -0.91
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1