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

• ChemBase编号: 724771
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCC1COCCC1)CC
• Canonical SMILES: CCc1cc(NCCC2CCCOC2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H26N4O/c1-4-15-10-16(18-8-7-14-6-5-9-22-11-14)21-17(19-15)12(2)13(3)20-21/h10,14,18H,4-9,11H2,1-3H3
• InChIKey: KSDUSRMVHVBBCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2,3-dimethyl-N-[2-(oxan-3-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-2,3-dimethyl-N-[2-(oxan-3-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-2,3-dimethyl-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): 2.5577705
• LogD (pH = 7.4): 2.5580907
• Log P: 2.5580947
• 摩尔折射率: 99.9663 cm^3
• 极化性: 33.502316 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: 3.32
• LOG S: -4.24
• 极化表面积: 51.45 Å^2
• 可自由旋转的化学键: 5