4-[3-(1-methoxyethyl)phenyl]-N,6-dimethylpyrimidin-2-amine

• ChemBase编号: 733224
• 分子式: C15H19N3O
• 平均质量: 257.33086
• 单一同位素质量: 257.15281224
• SMILES: n1c(nc(cc1c1cc(C(OC)C)ccc1)C)NC
• Canonical SMILES: COC(c1cccc(c1)c1cc(C)nc(n1)NC)C
• InChI: InChI=1S/C15H19N3O/c1-10-8-14(18-15(16-3)17-10)13-7-5-6-12(9-13)11(2)19-4/h5-9,11H,1-4H3,(H,16,17,18)
• InChIKey: QSJVVOJLPGYRAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1-methoxyethyl)phenyl]-N,6-dimethylpyrimidin-2-amine
• IUPAC传统名: 4-[3-(1-methoxyethyl)phenyl]-N,6-dimethylpyrimidin-2-amine
• 别名: 4-[3-(1-methoxyethyl)phenyl]-N,6-dimethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.700747
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5955727
• LogD (pH = 7.4): 2.65725
• Log P: 2.6580973
• 摩尔折射率: 78.2037 cm^3
• 极化性: 30.47038 Å^3
• 极化表面积: 47.04 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: 3.18
• LOG S: -3.8
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 4