2-amino-6-[4-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)piperazin-1-yl]pyrimidin-4-ol

• ChemBase编号: 726014
• 分子式: C17H22N8O
• 平均质量: 354.40958
• 单一同位素质量: 354.19165736
• SMILES: c12n(ncc1CN1CCN(c3nc(nc(c3)O)N)CC1)c(cc(n2)C)C
• Canonical SMILES: Oc1nc(N)nc(c1)N1CCN(CC1)Cc1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C17H22N8O/c1-11-7-12(2)25-16(20-11)13(9-19-25)10-23-3-5-24(6-4-23)14-8-15(26)22-17(18)21-14/h7-9H,3-6,10H2,1-2H3,(H3,18,21,22,26)
• InChIKey: MJLUTQAUGLPVLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-[4-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)piperazin-1-yl]pyrimidin-4-ol
• IUPAC传统名: 2-amino-6-[4-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)piperazin-1-yl]pyrimidin-4-ol
• 别名: 2-amino-6-{4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperazin-1-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.552542
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.31584525
• LogD (pH = 7.4): 1.4071275
• Log P: 1.4752401
• 摩尔折射率: 112.5247 cm^3
• 极化性: 36.633934 Å^3
• 极化表面积: 108.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.04
• LOG S: -2.52
• 极化表面积: 108.7 Å^2
• 可自由旋转的化学键: 3