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

• ChemBase编号: 325668
• 分子式: C14H19N7
• 平均质量: 285.34756
• 单一同位素质量: 285.17019364
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC(c1nc([nH]n1)C)C)C
• Canonical SMILES: Cc1[nH]nc(n1)C(Nc1cc(C)nc2n1nc(c2C)C)C
• InChI: InChI=1S/C14H19N7/c1-7-6-12(16-10(4)13-17-11(5)18-19-13)21-14(15-7)8(2)9(3)20-21/h6,10,16H,1-5H3,(H,17,18,19)
• InChIKey: SOOZGNXHKBTRTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.027369
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7699403
• LogD (pH = 7.4): 1.7608366
• Log P: 1.7706802
• 摩尔折射率: 93.3643 cm^3
• 极化性: 29.790855 Å^3
• 极化表面积: 83.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.48
• 极化表面积: 83.79 Å^2
• 可自由旋转的化学键: 3