1-methyl-4-{2-methyl-2-[1-methyl-3-(pyridin-3-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]propyl}piperazine

• ChemBase编号: 762166
• 分子式: C19H27N7
• 平均质量: 353.46458
• 单一同位素质量: 353.2327939
• SMILES: c12c(nc([nH]2)C(CN2CCN(CC2)C)(C)C)n(nc1c1cnccc1)C
• Canonical SMILES: CN1CCN(CC1)CC(c1[nH]c2c(n1)n(nc2c1cccnc1)C)(C)C
• InChI: InChI=1S/C19H27N7/c1-19(2,13-26-10-8-24(3)9-11-26)18-21-16-15(14-6-5-7-20-12-14)23-25(4)17(16)22-18/h5-7,12H,8-11,13H2,1-4H3,(H,21,22)
• InChIKey: DKHBBONQBNYWPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{2-methyl-2-[1-methyl-3-(pyridin-3-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]propyl}piperazine
• IUPAC传统名: 1-methyl-4-{2-methyl-2-[1-methyl-3-(pyridin-3-yl)-4H-pyrazolo[3,4-d]imidazol-5-yl]propyl}piperazine
• 别名: 5-[1,1-dimethyl-2-(4-methyl-1-piperazinyl)ethyl]-1-methyl-3-(3-pyridinyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.521769
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1956584
• LogD (pH = 7.4): 0.6156595
• Log P: 1.4957292
• 摩尔折射率: 114.376 cm^3
• 极化性: 41.451733 Å^3
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -1.46
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 4