4-amino-6-{[4-(dimethylamino)phenyl]methyl}-3-(methylsulfanyl)-4,5-dihydro-1,2,4-triazin-5-one

• ChemBase编号: 79791
• 分子式: C13H17N5OS
• 平均质量: 291.37198
• 单一同位素质量: 291.11538119
• SMILES: n1(c(=O)c(nnc1SC)Cc1ccc(cc1)N(C)C)N
• Canonical SMILES: CSc1nnc(c(=O)n1N)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C13H17N5OS/c1-17(2)10-6-4-9(5-7-10)8-11-12(19)18(14)13(20-3)16-15-11/h4-7H,8,14H2,1-3H3
• InChIKey: GLQZBBIZROGHQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-6-{[4-(dimethylamino)phenyl]methyl}-3-(methylsulfanyl)-4,5-dihydro-1,2,4-triazin-5-one
• IUPAC传统名: 4-amino-6-{[4-(dimethylamino)phenyl]methyl}-3-(methylsulfanyl)-1,2,4-triazin-5-one
• 别名: 4-amino-6-[4-(dimethylamino)benzyl]-3-(methylthio)-4,5-dihydro-1,2,4-triazin-5-one

登记号

• MDL号: MFCD00205017
• PubChem SID: 162044554
• PubChem CID: 2775469

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0073266
• LogD (pH = 7.4): 2.1026034
• Log P: 2.1039636
• 摩尔折射率: 83.4459 cm^3
• 极化性: 30.819687 Å^3
• 极化表面积: 74.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true