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

• ChemBase编号: 724264
• 分子式: C15H21N7
• 平均质量: 299.37414
• 单一同位素质量: 299.18584371
• SMILES: n12c(nc(cc1NCCc1nnc([nH]1)C)C(C)C)cc(n2)C
• Canonical SMILES: Cc1nnc([nH]1)CCNc1cc(nc2n1nc(c2)C)C(C)C
• InChI: InChI=1S/C15H21N7/c1-9(2)12-8-14(22-15(18-12)7-10(3)21-22)16-6-5-13-17-11(4)19-20-13/h7-9,16H,5-6H2,1-4H3,(H,17,19,20)
• InChIKey: NGQLPNZNQZLPBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.416499
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7960445
• LogD (pH = 7.4): 0.80001116
• Log P: 0.80009955
• 摩尔折射率: 97.8558 cm^3
• 极化性: 31.641071 Å^3
• 极化表面积: 83.79 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: 4
• 质子供体: 2
• Log P: 1.77
• LOG S: -2.9
• 极化表面积: 83.79 Å^2
• 可自由旋转的化学键: 5