N-[2-(2,4-dimethylphenoxy)ethyl]-2-ethyl-N-methylpyrimidine-5-carboxamide

• ChemBase编号: 502644
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C(=O)(c1cnc(nc1)CC)N(CCOc1c(cc(cc1)C)C)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(CCOc1ccc(cc1C)C)C
• InChI: InChI=1S/C18H23N3O2/c1-5-17-19-11-15(12-20-17)18(22)21(4)8-9-23-16-7-6-13(2)10-14(16)3/h6-7,10-12H,5,8-9H2,1-4H3
• InChIKey: DTKLGYHPBQGQRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-dimethylphenoxy)ethyl]-2-ethyl-N-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(2,4-dimethylphenoxy)ethyl]-2-ethyl-N-methylpyrimidine-5-carboxamide
• 别名: N-[2-(2,4-dimethylphenoxy)ethyl]-2-ethyl-N-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.050784
• LogD (pH = 7.4): 3.050796
• Log P: 3.0507963
• 摩尔折射率: 91.48 cm^3
• 极化性: 34.306114 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.91
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6