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

• ChemBase编号: 438159
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: n1c(sc(c1C)C)CCNc1nc(c2oc(cc2)C)cnn1
• Canonical SMILES: Cc1ccc(o1)c1cnnc(n1)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C15H17N5OS/c1-9-4-5-13(21-9)12-8-17-20-15(19-12)16-7-6-14-18-10(2)11(3)22-14/h4-5,8H,6-7H2,1-3H3,(H,16,19,20)
• InChIKey: ZXRSUOGIBUWPMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.54762
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9777511
• LogD (pH = 7.4): 1.9849958
• Log P: 1.9850894
• 摩尔折射率: 88.5254 cm^3
• 极化性: 32.89211 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: 3.21
• LOG S: -5.1
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5