5-ethyl-2,3-dimethyl-N-(oxan-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 745978
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCC1CCOCC1)CC
• Canonical SMILES: CCc1cc(NCC2CCOCC2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C16H24N4O/c1-4-14-9-15(17-10-13-5-7-21-8-6-13)20-16(18-14)11(2)12(3)19-20/h9,13,17H,4-8,10H2,1-3H3
• InChIKey: CZHBABRZFOSTSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2,3-dimethyl-N-(oxan-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-2,3-dimethyl-N-(oxan-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-2,3-dimethyl-N-(tetrahydro-2H-pyran-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1132028
• LogD (pH = 7.4): 2.113522
• Log P: 2.113526
• 摩尔折射率: 95.3653 cm^3
• 极化性: 31.66211 Å^3
• 极化表面积: 51.45 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.77
• 极化表面积: 51.45 Å^2