5-(2,5-dimethylfuran-3-yl)-N-[3-(pyridin-3-yl)propyl]-1,2,4-triazin-3-amine

• ChemBase编号: 816489
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(c(oc(c1)C)C)c1nc(nnc1)NCCCc1cnccc1
• Canonical SMILES: Cc1oc(c(c1)c1cnnc(n1)NCCCc1cccnc1)C
• InChI: InChI=1S/C17H19N5O/c1-12-9-15(13(2)23-12)16-11-20-22-17(21-16)19-8-4-6-14-5-3-7-18-10-14/h3,5,7,9-11H,4,6,8H2,1-2H3,(H,19,21,22)
• InChIKey: YBJPZDONSNRNJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,5-dimethylfuran-3-yl)-N-[3-(pyridin-3-yl)propyl]-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(2,5-dimethylfuran-3-yl)-N-[3-(pyridin-3-yl)propyl]-1,2,4-triazin-3-amine
• 别名: 5-(2,5-dimethyl-3-furyl)-N-[3-(3-pyridinyl)propyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.851122
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7528512
• LogD (pH = 7.4): 2.0284853
• Log P: 2.034004
• 摩尔折射率: 92.1141 cm^3
• 极化性: 34.29453 Å^3
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.68
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 6