N-[3-(3,5-dimethylphenoxy)propyl]-2-ethyl-N-methylpyrimidine-5-carboxamide

• ChemBase编号: 743199
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C(=O)(c1cnc(nc1)CC)N(CCCOc1cc(cc(c1)C)C)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(CCCOc1cc(C)cc(c1)C)C
• InChI: InChI=1S/C19H25N3O2/c1-5-18-20-12-16(13-21-18)19(23)22(4)7-6-8-24-17-10-14(2)9-15(3)11-17/h9-13H,5-8H2,1-4H3
• InChIKey: CYSYCAPQRNNBOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethylphenoxy)propyl]-2-ethyl-N-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethylphenoxy)propyl]-2-ethyl-N-methylpyrimidine-5-carboxamide
• 别名: N-[3-(3,5-dimethylphenoxy)propyl]-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): 3.1238394
• LogD (pH = 7.4): 3.1238515
• Log P: 3.1238518
• 摩尔折射率: 96.3454 cm^3
• 极化性: 36.1468 Å^3
• 极化表面积: 55.32 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: 3.16
• LOG S: -4.29
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7