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

• ChemBase编号: 752791
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: n12c(nc(cc1NC(c1c([nH]nc1C)C)C)C(C)C)cc(n2)C
• Canonical SMILES: Cc1cc2n(n1)c(cc(n2)C(C)C)NC(c1c(C)n[nH]c1C)C
• InChI: InChI=1S/C17H24N6/c1-9(2)14-8-16(23-15(19-14)7-10(3)22-23)18-11(4)17-12(5)20-21-13(17)6/h7-9,11,18H,1-6H3,(H,20,21)
• InChIKey: GVSAIYCBCCCQJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 15.014906
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.494378
• LogD (pH = 7.4): 2.497429
• Log P: 2.4974678
• 摩尔折射率: 104.0651 cm^3
• 极化性: 34.334103 Å^3
• 极化表面积: 70.9 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: 2
• Log P: 3.37
• LOG S: -4.36
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 4