5-(2H-1,3-benzodioxol-5-yl)-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1,2,4-triazin-3-amine

• ChemBase编号: 819833
• 分子式: C16H16N6O2
• 平均质量: 324.33724
• 单一同位素质量: 324.13347378
• SMILES: c1(nc(c2cc3c(OCO3)cc2)cnn1)N(Cc1n(ccn1)C)C
• Canonical SMILES: CN(c1nncc(n1)c1ccc2c(c1)OCO2)Cc1nccn1C
• InChI: InChI=1S/C16H16N6O2/c1-21-6-5-17-15(21)9-22(2)16-19-12(8-18-20-16)11-3-4-13-14(7-11)24-10-23-13/h3-8H,9-10H2,1-2H3
• InChIKey: LLBYCYSUGDVOEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-yl)-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-yl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,2,4-triazin-3-amine
• 别名: 5-(1,3-benzodioxol-5-yl)-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• LogD (pH = 7.4): 1.3982763
• Log P: 1.4159502
• 摩尔折射率: 89.2824 cm^3
• 极化性: 34.06756 Å^3
• 极化表面积: 78.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.8671101

Provided by Chembridge

• Log P: 1.22
• LOG S: -2.25
• 极化表面积: 78.19 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 0