(1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-2-yl)methanol

• ChemBase编号: 653533
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1C(=O)c1cnn2c1ncc(c2)CN(CC)CC
• InChI: InChI=1S/C18H27N5O2/c1-3-21(4-2)11-14-9-19-17-16(10-20-23(17)12-14)18(25)22-8-6-5-7-15(22)13-24/h9-10,12,15,24H,3-8,11,13H2,1-2H3
• InChIKey: BEBKTTCDHHLFHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.093939
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9985889
• LogD (pH = 7.4): -0.23816077
• Log P: 0.8260089
• 摩尔折射率: 108.7898 cm^3
• 极化性: 36.91377 Å^3
• 极化表面积: 73.97 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: 5
• 质子供体: 1
• Log P: -1.45
• LOG S: -1.79
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 6