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

• ChemBase编号: 403888
• 分子式: C16H16N8
• 平均质量: 320.35184
• 单一同位素质量: 320.14979255
• SMILES: n12c(nc(cc1NCCc1nnc([nH]1)C)c1ccncc1)ccn2
• Canonical SMILES: Cc1nnc([nH]1)CCNc1cc(nc2n1ncc2)c1ccncc1
• InChI: InChI=1S/C16H16N8/c1-11-20-14(23-22-11)4-8-18-16-10-13(12-2-6-17-7-3-12)21-15-5-9-19-24(15)16/h2-3,5-7,9-10,18H,4,8H2,1H3,(H,20,22,23)
• InChIKey: JJONNAJXOUXCBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.416501
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.09626668
• LogD (pH = 7.4): 0.10903697
• Log P: 0.10924037
• 摩尔折射率: 102.0787 cm^3
• 极化性: 34.472523 Å^3
• 极化表面积: 96.68 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: 5
• 质子供体: 2
• Log P: 0.41
• LOG S: -1.89
• 极化表面积: 96.68 Å^2
• 可自由旋转的化学键: 5