6-[2-(2,4-dimethylphenoxy)ethyl]-N,N-dimethylpyrimidin-4-amine

• ChemBase编号: 836869
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: c1(cc(ncn1)CCOc1c(cc(cc1)C)C)N(C)C
• Canonical SMILES: Cc1ccc(c(c1)C)OCCc1ncnc(c1)N(C)C
• InChI: InChI=1S/C16H21N3O/c1-12-5-6-15(13(2)9-12)20-8-7-14-10-16(19(3)4)18-11-17-14/h5-6,9-11H,7-8H2,1-4H3
• InChIKey: WUZFSQSSWMUEEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(2,4-dimethylphenoxy)ethyl]-N,N-dimethylpyrimidin-4-amine
• IUPAC传统名: 6-[2-(2,4-dimethylphenoxy)ethyl]-N,N-dimethylpyrimidin-4-amine
• 别名: 6-[2-(2,4-dimethylphenoxy)ethyl]-N,N-dimethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3763015
• LogD (pH = 7.4): 3.6591957
• Log P: 3.664366
• 摩尔折射率: 82.7998 cm^3
• 极化性: 30.762342 Å^3
• 极化表面积: 38.25 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: 3
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.0
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5