2-(4-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperazin-1-yl)ethan-1-ol

• ChemBase编号: 863972
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)C(=O)c1cnn2c1ncc(c2)CN(CC)CC
• InChI: InChI=1S/C18H28N6O2/c1-3-21(4-2)13-15-11-19-17-16(12-20-24(17)14-15)18(26)23-7-5-22(6-8-23)9-10-25/h11-12,14,25H,3-10,13H2,1-2H3
• InChIKey: SCVRKDLBMUAPNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperazin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperazin-1-yl)ethanol
• 别名: 2-[4-({6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl}carbonyl)piperazin-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.593097
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.2231293
• LogD (pH = 7.4): -1.3696412
• Log P: -0.23700471
• 摩尔折射率: 113.0277 cm^3
• 极化性: 38.442753 Å^3
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.76
• LOG S: -1.64
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 7