{4-[(5-{[6-(dimethylamino)pyridin-3-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-1-methylpiperazin-2-yl}methanol

• ChemBase编号: 437479
• 分子式: C21H33N7O
• 平均质量: 399.53302
• 单一同位素质量: 399.27465871
• SMILES: n12c(cc(n1)CN1CC(N(CC1)C)CO)CN(Cc1cnc(N(C)C)cc1)CC2
• Canonical SMILES: OCC1CN(CCN1C)Cc1nn2c(c1)CN(CC2)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C21H33N7O/c1-24(2)21-5-4-17(11-22-21)12-26-8-9-28-19(14-26)10-18(23-28)13-27-7-6-25(3)20(15-27)16-29/h4-5,10-11,20,29H,6-9,12-16H2,1-3H3
• InChIKey: WCYPNWGPPVJHKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(5-{[6-(dimethylamino)pyridin-3-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-1-methylpiperazin-2-yl}methanol
• IUPAC传统名: {4-[(5-{[6-(dimethylamino)pyridin-3-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-1-methylpiperazin-2-yl}methanol
• 别名: {4-[(5-{[6-(dimethylamino)-3-pyridinyl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-1-methyl-2-piperazinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.072545
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.2484689
• LogD (pH = 7.4): -0.08221295
• Log P: 0.5399342
• 摩尔折射率: 128.6435 cm^3
• 极化性: 44.563187 Å^3
• 极化表面积: 63.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.91
• LOG S: -0.33
• 极化表面积: 63.9 Å^2
• 可自由旋转的化学键: 6