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

• ChemBase编号: 517153
• 分子式: C16H18N6OS
• 平均质量: 342.41872
• 单一同位素质量: 342.12628023
• SMILES: c1(n(ccn1)C)SCCNc1nc(c2cc(OC)ccc2)cnn1
• Canonical SMILES: COc1cccc(c1)c1cnnc(n1)NCCSc1nccn1C
• InChI: InChI=1S/C16H18N6OS/c1-22-8-6-18-16(22)24-9-7-17-15-20-14(11-19-21-15)12-4-3-5-13(10-12)23-2/h3-6,8,10-11H,7,9H2,1-2H3,(H,17,20,21)
• InChIKey: BRHPJFQIHOZDKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(3-methoxyphenyl)-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-1,2,4-triazin-3-amine
• 别名: 5-(3-methoxyphenyl)-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: 13.588208
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8788964
• LogD (pH = 7.4): 2.0537546
• Log P: 2.0566428
• 摩尔折射率: 98.3287 cm^3
• 极化性: 37.184174 Å^3
• 极化表面积: 77.75 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: 2.84
• LOG S: -4.62
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 6