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

• ChemBase编号: 606774
• 分子式: C18H17N5OS
• 平均质量: 351.42548
• 单一同位素质量: 351.11538119
• SMILES: c1(oc2c(c1)cccc2)c1nc(nnc1)NCCc1nc(c(s1)C)C
• Canonical SMILES: Cc1nc(sc1C)CCNc1nncc(n1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C18H17N5OS/c1-11-12(2)25-17(21-11)7-8-19-18-22-14(10-20-23-18)16-9-13-5-3-4-6-15(13)24-16/h3-6,9-10H,7-8H2,1-2H3,(H,19,22,23)
• InChIKey: BEZDLRLEZGZVLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.540429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7970695
• LogD (pH = 7.4): 2.8043125
• Log P: 2.804406
• 摩尔折射率: 99.7034 cm^3
• 极化性: 38.630463 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: 4.09
• LOG S: -5.75
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5