2-(dimethylamino)-N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 523922
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(C(=O)N(Cc2ccc(cc2)CC)CCOC)c(nc(nc1)N(C)C)C
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1C)N(C)C)Cc1ccc(cc1)CC
• InChI: InChI=1S/C20H28N4O2/c1-6-16-7-9-17(10-8-16)14-24(11-12-26-5)19(25)18-13-21-20(23(3)4)22-15(18)2/h7-10,13H,6,11-12,14H2,1-5H3
• InChIKey: WMINCZWXXWFIDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-4-methylpyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-N-(4-ethylbenzyl)-N-(2-methoxyethyl)-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9004502
• LogD (pH = 7.4): 2.9014034
• Log P: 2.9014156
• 摩尔折射率: 105.8585 cm^3
• 极化性: 39.216 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.64
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8