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

• ChemBase编号: 314254
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCC1OCCC1)CC
• Canonical SMILES: CCc1cc(NCC2CCCO2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C15H22N4O/c1-4-12-8-14(16-9-13-6-5-7-20-13)19-15(17-12)10(2)11(3)18-19/h8,13,16H,4-7,9H2,1-3H3
• InChIKey: MYEHKFAZHHLIER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2,3-dimethyl-N-(oxolan-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-2,3-dimethyl-N-(oxolan-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-2,3-dimethyl-N-(tetrahydrofuran-2-ylmethyl)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): 2.1100078
• LogD (pH = 7.4): 2.1103244
• Log P: 2.1103284
• 摩尔折射率: 90.3265 cm^3
• 极化性: 29.822601 Å^3
• 极化表面积: 51.45 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: 2.42
• LOG S: -3.27
• 极化表面积: 51.45 Å^2
• 可自由旋转的化学键: 4