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

• ChemBase编号: 680386
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1C(CCO)CCCC1
• Canonical SMILES: OCCC1CCCCN1C(=O)c1cnn2c1ncc(c2)CN(CC)CC
• InChI: InChI=1S/C19H29N5O2/c1-3-22(4-2)13-15-11-20-18-17(12-21-24(18)14-15)19(26)23-9-6-5-7-16(23)8-10-25/h11-12,14,16,25H,3-10,13H2,1-2H3
• InChIKey: NRMZOMVHYJWOQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.923279
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9386292
• LogD (pH = 7.4): -0.17820099
• Log P: 0.8859686
• 摩尔折射率: 113.6552 cm^3
• 极化性: 38.75141 Å^3
• 极化表面积: 73.97 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: 5
• 质子供体: 1
• Log P: -1.09
• LOG S: -2.2
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 7