N-[(2,4-dimethoxyphenyl)methyl]-4,6-dimethylpyrimidin-2-amine

• ChemBase编号: 834966
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: c1(nc(cc(n1)C)C)NCc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CNc1nc(C)cc(n1)C
• InChI: InChI=1S/C15H19N3O2/c1-10-7-11(2)18-15(17-10)16-9-12-5-6-13(19-3)8-14(12)20-4/h5-8H,9H2,1-4H3,(H,16,17,18)
• InChIKey: LKZJQSFVMCUWTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-4,6-dimethylpyrimidin-2-amine
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-4,6-dimethylpyrimidin-2-amine
• 别名: N-(2,4-dimethoxybenzyl)-4,6-dimethyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.835458
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7162521
• LogD (pH = 7.4): 1.8707856
• Log P: 1.8731705
• 摩尔折射率: 79.5841 cm^3
• 极化性: 29.673328 Å^3
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.72
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 5