5-(4-methoxyphenyl)-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-1,2,4-triazin-3-amine

• ChemBase编号: 422440
• 分子式: C15H16N6OS2
• 平均质量: 360.45714
• 单一同位素质量: 360.08270116
• SMILES: s1c(nnc1C)SCCNc1nc(c2ccc(cc2)OC)cnn1
• Canonical SMILES: COc1ccc(cc1)c1cnnc(n1)NCCSc1nnc(s1)C
• InChI: InChI=1S/C15H16N6OS2/c1-10-19-21-15(24-10)23-8-7-16-14-18-13(9-17-20-14)11-3-5-12(22-2)6-4-11/h3-6,9H,7-8H2,1-2H3,(H,16,18,20)
• InChIKey: HJTUWUWPAVJLTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methoxyphenyl)-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(4-methoxyphenyl)-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-1,2,4-triazin-3-amine
• 别名: 5-(4-methoxyphenyl)-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.598054
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8493749
• LogD (pH = 7.4): 1.849545
• Log P: 1.8495475
• 摩尔折射率: 100.2491 cm^3
• 极化性: 37.306767 Å^3
• 极化表面积: 85.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.29
• LOG S: -4.88
• 极化表面积: 85.71 Å^2
• 可自由旋转的化学键: 6