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

• ChemBase编号: 401893
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: n12c(nc(cc1NCCC1COCCC1)C(C)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCCC1CCCOC1)C(C)C
• InChI: InChI=1S/C17H26N4O/c1-12(2)15-10-16(21-17(19-15)9-13(3)20-21)18-7-6-14-5-4-8-22-11-14/h9-10,12,14,18H,4-8,11H2,1-3H3
• InChIKey: AMFZCWRPKKJASK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(oxan-3-yl)ethyl]-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-isopropyl-2-methyl-N-[2-(oxan-3-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-isopropyl-2-methyl-N-[2-(tetrahydro-2H-pyran-3-yl)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): 2.587284
• LogD (pH = 7.4): 2.587655
• Log P: 2.5876598
• 摩尔折射率: 99.4996 cm^3
• 极化性: 33.582275 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: 3.2
• LOG S: -4.14
• 极化表面积: 51.45 Å^2
• 可自由旋转的化学键: 5