N-(4-chloro-6-methylpyrimidin-2-yl)-2,2-dimethylpropanamide

• ChemBase编号: 85379
• 分子式: C10H14ClN3O
• 平均质量: 227.69066
• 单一同位素质量: 227.08253976
• SMILES: n1c(cc(nc1NC(=O)C(C)(C)C)C)Cl
• Canonical SMILES: Cc1nc(nc(c1)Cl)NC(=O)C(C)(C)C
• InChI: InChI=1S/C10H14ClN3O/c1-6-5-7(11)13-9(12-6)14-8(15)10(2,3)4/h5H,1-4H3,(H,12,13,14,15)
• InChIKey: KTXBPDICPVIQGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-6-methylpyrimidin-2-yl)-2,2-dimethylpropanamide
• IUPAC传统名: N-(4-chloro-6-methylpyrimidin-2-yl)-2,2-dimethylpropanamide
• 别名: N1-(4-chloro-6-methylpyrimidin-2-yl)-2,2-dimethylpropanamide

登记号

• MDL号: MFCD00276921
• PubChem SID: 162072495
• PubChem CID: 2795338

理论计算性质

• Acid pKa: 11.915466
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7213244
• LogD (pH = 7.4): 2.7213473
• Log P: 2.7213602
• 摩尔折射率: 61.6913 cm^3
• 极化性: 22.692144 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true