N-[3-(2-ethylphenoxy)propyl]-N,2,4-trimethylpyrimidine-5-carboxamide

• ChemBase编号: 609840
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(C(=O)N(CCCOc2c(CC)cccc2)C)c(nc(nc1)C)C
• Canonical SMILES: CCc1ccccc1OCCCN(C(=O)c1cnc(nc1C)C)C
• InChI: InChI=1S/C19H25N3O2/c1-5-16-9-6-7-10-18(16)24-12-8-11-22(4)19(23)17-13-20-15(3)21-14(17)2/h6-7,9-10,13H,5,8,11-12H2,1-4H3
• InChIKey: XVCHHWNXZKRICN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-ethylphenoxy)propyl]-N,2,4-trimethylpyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(2-ethylphenoxy)propyl]-N,2,4-trimethylpyrimidine-5-carboxamide
• 别名: N-[3-(2-ethylphenoxy)propyl]-N,2,4-trimethylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.595788
• LogD (pH = 7.4): 2.5960388
• Log P: 2.596042
• 摩尔折射率: 95.8698 cm^3
• 极化性: 36.146763 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