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

• ChemBase编号: 484162
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CCC(CC1)O
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCC(CC1)O)CC
• InChI: InChI=1S/C17H25N5O2/c1-3-20(4-2)11-13-9-18-16-15(10-19-22(16)12-13)17(24)21-7-5-14(23)6-8-21/h9-10,12,14,23H,3-8,11H2,1-2H3
• InChIKey: QVAMHDSYMBBDLD-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-4-ol
• IUPAC传统名: 1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-4-ol
• 别名: 1-({6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl}carbonyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.177556
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9005668
• LogD (pH = 7.4): -1.1401397
• Log P: -0.075962685
• 摩尔折射率: 104.4096 cm^3
• 极化性: 35.076977 Å^3
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.86
• LOG S: -1.34
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 5