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

• ChemBase编号: 775128
• 分子式: C15H20N6
• 平均质量: 284.3595
• 单一同位素质量: 284.17494467
• SMILES: n12c(nc(cc1NC(Cc1[nH]nc(c1)C)C)C)cc(n2)C
• Canonical SMILES: CC(Nc1cc(C)nc2n1nc(c2)C)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C15H20N6/c1-9(5-13-6-11(3)18-19-13)16-14-7-10(2)17-15-8-12(4)20-21(14)15/h6-9,16H,5H2,1-4H3,(H,18,19)
• InChIKey: PBTRZYUXQOCZGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1871605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0307629
• LogD (pH = 7.4): 1.0343
• Log P: 1.0343453
• 摩尔折射率: 94.4569 cm^3
• 极化性: 30.658562 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: 2.59
• LOG S: -3.49
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 4