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

• ChemBase编号: 486779
• 分子式: C16H16N6O2S
• 平均质量: 356.40224
• 单一同位素质量: 356.10554478
• SMILES: c1(n(ccn1)C)SCCNc1nc(c2cc3c(OCO3)cc2)cnn1
• Canonical SMILES: Cn1ccnc1SCCNc1nncc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H16N6O2S/c1-22-6-4-18-16(22)25-7-5-17-15-20-12(9-19-21-15)11-2-3-13-14(8-11)24-10-23-13/h2-4,6,8-9H,5,7,10H2,1H3,(H,17,20,21)
• InChIKey: VCMUVSFIPOLUKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-yl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-yl)-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-1,2,4-triazin-3-amine
• 别名: 5-(1,3-benzodioxol-5-yl)-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: 13.592018
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6597743
• LogD (pH = 7.4): 1.8346591
• Log P: 1.8375474
• 摩尔折射率: 97.6324 cm^3
• 极化性: 37.139576 Å^3
• 极化表面积: 86.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.26
• 极化表面积: 86.98 Å^2
• 可自由旋转的化学键: 6