4-[4-(dimethylamino)phenyl]-6-methylpyrimidin-2-amine

• ChemBase编号: 823092
• 分子式: C13H16N4
• 平均质量: 228.29294
• 单一同位素质量: 228.13749653
• SMILES: n1c(nc(cc1c1ccc(N(C)C)cc1)C)N
• Canonical SMILES: Cc1nc(N)nc(c1)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C13H16N4/c1-9-8-12(16-13(14)15-9)10-4-6-11(7-5-10)17(2)3/h4-8H,1-3H3,(H2,14,15,16)
• InChIKey: KBZDAVHUKCVNEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(dimethylamino)phenyl]-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-[4-(dimethylamino)phenyl]-6-methylpyrimidin-2-amine
• 别名: 4-[4-(dimethylamino)phenyl]-6-methyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.743322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0056791
• LogD (pH = 7.4): 2.1695879
• Log P: 2.1720853
• 摩尔折射率: 71.153 cm^3
• 极化性: 27.243029 Å^3
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.07
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 2