5-ethyl-2,3-dimethyl-N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 614872
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC(c1cn(nc1)C)CC)CC
• Canonical SMILES: CCc1cc(NC(c2cnn(c2)C)CC)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H24N6/c1-6-14-8-16(23-17(19-14)11(3)12(4)21-23)20-15(7-2)13-9-18-22(5)10-13/h8-10,15,20H,6-7H2,1-5H3
• InChIKey: OCVBZNTYKHLFSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2,3-dimethyl-N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-2,3-dimethyl-N-[1-(1-methylpyrazol-4-yl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-2,3-dimethyl-N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]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): 2.7827747
• LogD (pH = 7.4): 2.783165
• Log P: 2.78317
• 摩尔折射率: 114.5306 cm^3
• 极化性: 34.332054 Å^3
• 极化表面积: 60.04 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: 2.94
• LOG S: -3.99
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 5