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

• ChemBase编号: 631257
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: c1(n(ccn1)C)SCCNc1nc(c2c(cc(cc2)OC)OC)cnn1
• Canonical SMILES: COc1cc(OC)ccc1c1cnnc(n1)NCCSc1nccn1C
• InChI: InChI=1S/C17H20N6O2S/c1-23-8-6-19-17(23)26-9-7-18-16-21-14(11-20-22-16)13-5-4-12(24-2)10-15(13)25-3/h4-6,8,10-11H,7,9H2,1-3H3,(H,18,21,22)
• InChIKey: ZJWAFVFKHCEMKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.560064
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7212757
• LogD (pH = 7.4): 1.896084
• Log P: 1.8989714
• 摩尔折射率: 104.7919 cm^3
• 极化性: 39.70771 Å^3
• 极化表面积: 86.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.35
• LOG S: -4.59
• 极化表面积: 86.98 Å^2
• 可自由旋转的化学键: 6