2-methyl-N-[2-(oxolan-3-yl)ethyl]-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 642998
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: n12c(nc(cc1NCCC1COCC1)C(C)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCCC1COCC1)C(C)C
• InChI: InChI=1S/C16H24N4O/c1-11(2)14-9-15(17-6-4-13-5-7-21-10-13)20-16(18-14)8-12(3)19-20/h8-9,11,13,17H,4-7,10H2,1-3H3
• InChIKey: CFAYCCHNLYBQQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(oxolan-3-yl)ethyl]-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-isopropyl-2-methyl-N-[2-(oxolan-3-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-isopropyl-2-methyl-N-[2-(tetrahydro-3-furanyl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1427155
• LogD (pH = 7.4): 2.1430864
• Log P: 2.143091
• 摩尔折射率: 94.8986 cm^3
• 极化性: 31.741817 Å^3
• 极化表面积: 51.45 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: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.56
• 极化表面积: 51.45 Å^2
• 可自由旋转的化学键: 5