N-(4,6-dimethylpyrimidin-2-yl)-5-phenyl-4,5-dihydro-1H-pyrazole-1-carboximidamide

• ChemBase编号: 61218
• 分子式: C16H18N6
• 平均质量: 294.35432
• 单一同位素质量: 294.15929461
• SMILES: c1c(nc(nc1C)NC(=N)N1C(CC=N1)c1ccccc1)C
• Canonical SMILES: N=C(N1N=CCC1c1ccccc1)Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C16H18N6/c1-11-10-12(2)20-16(19-11)21-15(17)22-14(8-9-18-22)13-6-4-3-5-7-13/h3-7,9-10,14H,8H2,1-2H3,(H2,17,19,20,21)
• InChIKey: YPORFSMUOOITPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,6-dimethylpyrimidin-2-yl)-5-phenyl-4,5-dihydro-1H-pyrazole-1-carboximidamide
• IUPAC传统名: N-(4,6-dimethylpyrimidin-2-yl)-5-phenyl-4,5-dihydropyrazole-1-carboximidamide
• 别名: N-(4,6-Dimethylpyrimidin-2-yl)-5-phenyl-4,5-dihydro-1H-pyrazole-1-carboximidamide

登记号

• MDL号: MFCD03871872
• PubChem SID: 162026959
• PubChem CID: 5738828

理论计算性质

• Acid pKa: 19.138494
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7023728
• LogD (pH = 7.4): 1.9221987
• Log P: 1.9258847
• 摩尔折射率: 97.3582 cm^3
• 极化性: 32.020924 Å^3
• 极化表面积: 77.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false