N-[1-(4-ethoxyphenyl)ethyl]-N-methyl-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 603834
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: C(=O)(N(C(c1ccc(cc1)OCC)C)C)c1cnc(nc1)c1ccncc1
• Canonical SMILES: CCOc1ccc(cc1)C(N(C(=O)c1cnc(nc1)c1ccncc1)C)C
• InChI: InChI=1S/C21H22N4O2/c1-4-27-19-7-5-16(6-8-19)15(2)25(3)21(26)18-13-23-20(24-14-18)17-9-11-22-12-10-17/h5-15H,4H2,1-3H3
• InChIKey: ASLFGCOWDLCQPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-ethoxyphenyl)ethyl]-N-methyl-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(4-ethoxyphenyl)ethyl]-N-methyl-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[1-(4-ethoxyphenyl)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): 2.7012339
• LogD (pH = 7.4): 2.7031524
• Log P: 2.703177
• 摩尔折射率: 115.0915 cm^3
• 极化性: 40.231037 Å^3
• 极化表面积: 68.21 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: 5
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.41
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 6