N-ethyl-6-[4-(2-methoxyethoxy)phenyl]-N-methylpyrimidin-4-amine

• ChemBase编号: 631084
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1(cc(ncn1)c1ccc(cc1)OCCOC)N(CC)C
• Canonical SMILES: COCCOc1ccc(cc1)c1ncnc(c1)N(CC)C
• InChI: InChI=1S/C16H21N3O2/c1-4-19(2)16-11-15(17-12-18-16)13-5-7-14(8-6-13)21-10-9-20-3/h5-8,11-12H,4,9-10H2,1-3H3
• InChIKey: CJEKUWGIKRQNPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-[4-(2-methoxyethoxy)phenyl]-N-methylpyrimidin-4-amine
• IUPAC传统名: N-ethyl-6-[4-(2-methoxyethoxy)phenyl]-N-methylpyrimidin-4-amine
• 别名: N-ethyl-6-[4-(2-methoxyethoxy)phenyl]-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): 2.8433146
• LogD (pH = 7.4): 2.9361484
• Log P: 2.9374738
• 摩尔折射率: 84.4839 cm^3
• 极化性: 33.04549 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: 2.5
• LOG S: -3.43
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 7