3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-(propane-1-sulfonyl)prop-2-enenitrile

• ChemBase编号: 82472
• 分子式: C11H13ClN4O2S
• 平均质量: 300.76452
• 单一同位素质量: 300.04477436
• SMILES: S(=O)(=O)(/C(=C/Nc1nc(cc(n1)C)Cl)/C#N)CCC
• Canonical SMILES: CCCS(=O)(=O)/C(=C/Nc1nc(C)cc(n1)Cl)/C#N
• InChI: InChI=1S/C11H13ClN4O2S/c1-3-4-19(17,18)9(6-13)7-14-11-15-8(2)5-10(12)16-11/h5,7H,3-4H2,1-2H3,(H,14,15,16)
• InChIKey: MGNHQAIXJGKVKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-(propane-1-sulfonyl)prop-2-enenitrile
• IUPAC传统名: 3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-(propane-1-sulfonyl)prop-2-enenitrile
• 别名: 3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-(propylsulphonyl)acrylonitrile

登记号

• MDL号: MFCD00107832
• PubChem SID: 162069591
• PubChem CID: 2778615

理论计算性质

• Acid pKa: 9.187219
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.96818495
• LogD (pH = 7.4): 0.9623651
• Log P: 0.9690557
• 摩尔折射率: 76.4865 cm^3
• 极化性: 28.320904 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true