N-{4-[6-(dimethylamino)pyrimidin-4-yl]phenyl}-2-methylpropanamide

• ChemBase编号: 661732
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c1(cc(ncn1)c1ccc(NC(=O)C(C)C)cc1)N(C)C
• Canonical SMILES: O=C(C(C)C)Nc1ccc(cc1)c1ncnc(c1)N(C)C
• InChI: InChI=1S/C16H20N4O/c1-11(2)16(21)19-13-7-5-12(6-8-13)14-9-15(20(3)4)18-10-17-14/h5-11H,1-4H3,(H,19,21)
• InChIKey: WYGOTTLBXSEMHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[6-(dimethylamino)pyrimidin-4-yl]phenyl}-2-methylpropanamide
• IUPAC传统名: N-{4-[6-(dimethylamino)pyrimidin-4-yl]phenyl}-2-methylpropanamide
• 别名: N-{4-[6-(dimethylamino)pyrimidin-4-yl]phenyl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.748057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1811836
• LogD (pH = 7.4): 3.265356
• Log P: 3.266545
• 摩尔折射率: 86.293 cm^3
• 极化性: 32.880184 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.44
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4