N-[2-(2-ethylphenoxy)ethyl]-N-methyl-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 451843
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: C(=O)(c1cnc(nc1)c1ccncc1)N(CCOc1c(CC)cccc1)C
• Canonical SMILES: CCc1ccccc1OCCN(C(=O)c1cnc(nc1)c1ccncc1)C
• InChI: InChI=1S/C21H22N4O2/c1-3-16-6-4-5-7-19(16)27-13-12-25(2)21(26)18-14-23-20(24-15-18)17-8-10-22-11-9-17/h4-11,14-15H,3,12-13H2,1-2H3
• InChIKey: NIDJVASTMBLTIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethylphenoxy)ethyl]-N-methyl-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(2-ethylphenoxy)ethyl]-N-methyl-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(2-ethylphenoxy)ethyl]-N-methyl-2-pyridin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9298856
• LogD (pH = 7.4): 2.9318066
• Log P: 2.9318311
• 摩尔折射率: 115.0427 cm^3
• 极化性: 40.158794 Å^3
• 极化表面积: 68.21 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: 5
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.0
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 7