N-{2-[3-(ethylsulfanyl)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl]phenyl}-2,4-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 759352
• 分子式: C18H18N6O2S
• 平均质量: 382.43952
• 单一同位素质量: 382.12119485
• SMILES: c1(nnc([nH]c1=O)SCC)c1c(NC(=O)c2c(nc(nc2)C)C)cccc1
• Canonical SMILES: CCSc1nnc(c(=O)[nH]1)c1ccccc1NC(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C18H18N6O2S/c1-4-27-18-22-17(26)15(23-24-18)12-7-5-6-8-14(12)21-16(25)13-9-19-11(3)20-10(13)2/h5-9H,4H2,1-3H3,(H,21,25)(H,22,24,26)
• InChIKey: QOEOIXSWKBXYMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(ethylsulfanyl)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl]phenyl}-2,4-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: N-{2-[3-(ethylsulfanyl)-5-oxo-4H-1,2,4-triazin-6-yl]phenyl}-2,4-dimethylpyrimidine-5-carboxamide
• 别名: N-{2-[3-(ethylthio)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl]phenyl}-2,4-dimethylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.90701
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9044592
• LogD (pH = 7.4): 1.8000482
• Log P: 1.9062243
• 摩尔折射率: 106.2888 cm^3
• 极化性: 38.932343 Å^3
• 极化表面积: 108.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.08
• LOG S: -3.23
• 极化表面积: 113.52 Å^2
• 可自由旋转的化学键: 5