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

• ChemBase编号: 690001
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CC(C1)O
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CC(C1)O)CC
• InChI: InChI=1S/C15H21N5O2/c1-3-18(4-2)7-11-5-16-14-13(6-17-20(14)8-11)15(22)19-9-12(21)10-19/h5-6,8,12,21H,3-4,7,9-10H2,1-2H3
• InChIKey: ANOZWMDZOSAUCH-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}azetidin-3-ol
• IUPAC传统名: 1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}azetidin-3-ol
• 别名: 1-({6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl}carbonyl)azetidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.754606
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0204866
• LogD (pH = 7.4): -1.2600594
• Log P: -0.19588216
• 摩尔折射率: 94.6788 cm^3
• 极化性: 31.40642 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: -2.63
• LOG S: -0.48
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 5