N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 350891
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: N(C(=O)c1cncnc1)(Cc1c(OC)cccc1)Cc1cc(ccc1)C
• Canonical SMILES: COc1ccccc1CN(C(=O)c1cncnc1)Cc1cccc(c1)C
• InChI: InChI=1S/C21H21N3O2/c1-16-6-5-7-17(10-16)13-24(21(25)19-11-22-15-23-12-19)14-18-8-3-4-9-20(18)26-2/h3-12,15H,13-14H2,1-2H3
• InChIKey: IHDUUSSERZSXAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide
• 别名: N-(2-methoxybenzyl)-N-(3-methylbenzyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1524227
• LogD (pH = 7.4): 3.1524243
• Log P: 3.1524243
• 摩尔折射率: 102.3237 cm^3
• 极化性: 38.523426 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.23
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6