2-(2,3-dihydro-1H-inden-1-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}acetamide

• ChemBase编号: 448922
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: c12n(ncc1CNC(=O)CC1c3c(CC1)cccc3)cccn2
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1cnn2c1nccc2
• InChI: InChI=1S/C18H18N4O/c23-17(10-14-7-6-13-4-1-2-5-16(13)14)20-11-15-12-21-22-9-3-8-19-18(15)22/h1-5,8-9,12,14H,6-7,10-11H2,(H,20,23)
• InChIKey: BLVLRDFUYGNIQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.201305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.213192
• LogD (pH = 7.4): 2.2132106
• Log P: 2.2132108
• 摩尔折射率: 98.8013 cm^3
• 极化性: 33.42571 Å^3
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.74
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4