N-[(4-ethoxyphenyl)methyl]-N-(2-methoxyethyl)-2,4-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 620011
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(C(=O)N(Cc2ccc(cc2)OCC)CCOC)c(nc(nc1)C)C
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1C)C)Cc1ccc(cc1)OCC
• InChI: InChI=1S/C19H25N3O3/c1-5-25-17-8-6-16(7-9-17)13-22(10-11-24-4)19(23)18-12-20-15(3)21-14(18)2/h6-9,12H,5,10-11,13H2,1-4H3
• InChIKey: ZWDMZYSWUQADEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethoxyphenyl)methyl]-N-(2-methoxyethyl)-2,4-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(4-ethoxyphenyl)methyl]-N-(2-methoxyethyl)-2,4-dimethylpyrimidine-5-carboxamide
• 别名: N-(4-ethoxybenzyl)-N-(2-methoxyethyl)-2,4-dimethylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7645204
• LogD (pH = 7.4): 1.7647688
• Log P: 1.7647719
• 摩尔折射率: 97.6779 cm^3
• 极化性: 36.919132 Å^3
• 极化表面积: 64.55 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: 5
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.71
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 8