2-(dimethylamino)-2-(4-fluorophenyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}acetamide

• ChemBase编号: 446929
• 分子式: C17H18FN5O
• 平均质量: 327.3561232
• 单一同位素质量: 327.14953844
• SMILES: c12n(ncc1CNC(=O)C(c1ccc(cc1)F)N(C)C)cccn2
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NCc1cnn2c1nccc2)C
• InChI: InChI=1S/C17H18FN5O/c1-22(2)15(12-4-6-14(18)7-5-12)17(24)20-10-13-11-21-23-9-3-8-19-16(13)23/h3-9,11,15H,10H2,1-2H3,(H,20,24)
• InChIKey: UQIKOFSHZIXGGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}acetamide
• 别名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.223685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.04532415
• LogD (pH = 7.4): 1.4186246
• Log P: 1.5682175
• 摩尔折射率: 99.6941 cm^3
• 极化性: 33.591305 Å^3
• 极化表面积: 62.53 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: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.58
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5