6-ethyl-N-[2-(3-methoxyphenoxy)ethyl]-N-methylpyrimidin-4-amine

• ChemBase编号: 725588
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1(cc(ncn1)CC)N(CCOc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)OCCN(c1ncnc(c1)CC)C
• InChI: InChI=1S/C16H21N3O2/c1-4-13-10-16(18-12-17-13)19(2)8-9-21-15-7-5-6-14(11-15)20-3/h5-7,10-12H,4,8-9H2,1-3H3
• InChIKey: GGEVSQJFNZFOFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-[2-(3-methoxyphenoxy)ethyl]-N-methylpyrimidin-4-amine
• IUPAC传统名: 6-ethyl-N-[2-(3-methoxyphenoxy)ethyl]-N-methylpyrimidin-4-amine
• 别名: 6-ethyl-N-[2-(3-methoxyphenoxy)ethyl]-N-methylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6007955
• LogD (pH = 7.4): 3.0597563
• Log P: 3.070521
• 摩尔折射率: 83.6982 cm^3
• 极化性: 31.59073 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.09
• LOG S: -3.94
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 7