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

• ChemBase编号: 604746
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1ncc(nc1)C)CC
• Canonical SMILES: CCc1cc(NCc2ncc(nc2)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C16H20N6/c1-5-13-6-15(19-9-14-8-17-10(2)7-18-14)22-16(20-13)11(3)12(4)21-22/h6-8,19H,5,9H2,1-4H3
• InChIKey: SDIPVIZSKCNFII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2,3-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-2,3-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-2,3-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1933755
• LogD (pH = 7.4): 1.1937054
• Log P: 1.1937096
• 摩尔折射率: 96.4399 cm^3
• 极化性: 32.055046 Å^3
• 极化表面积: 68.0 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: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.14
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 4