5-(5-methylfuran-2-yl)-N-[2-(1,3-thiazol-4-yl)ethyl]-1,2,4-triazin-3-amine

• ChemBase编号: 378693
• 分子式: C13H13N5OS
• 平均质量: 287.34022
• 单一同位素质量: 287.08408106
• SMILES: c1(c2nc(nnc2)NCCc2ncsc2)oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1cnnc(n1)NCCc1cscn1
• InChI: InChI=1S/C13H13N5OS/c1-9-2-3-12(19-9)11-6-16-18-13(17-11)14-5-4-10-7-20-8-15-10/h2-3,6-8H,4-5H2,1H3,(H,14,17,18)
• InChIKey: ZXUYAPINRQGZRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-methylfuran-2-yl)-N-[2-(1,3-thiazol-4-yl)ethyl]-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(5-methylfuran-2-yl)-N-[2-(1,3-thiazol-4-yl)ethyl]-1,2,4-triazin-3-amine
• 别名: 5-(5-methyl-2-furyl)-N-[2-(1,3-thiazol-4-yl)ethyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.570574
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2157507
• LogD (pH = 7.4): 1.2161584
• Log P: 1.2161639
• 摩尔折射率: 79.0284 cm^3
• 极化性: 29.377686 Å^3
• 极化表面积: 76.73 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: 1
• Log P: 2.26
• LOG S: -4.02
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5