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

• ChemBase编号: 853164
• 分子式: C16H19N3O
• 平均质量: 269.34156
• 单一同位素质量: 269.15281224
• SMILES: c1(C(=O)NCc2c(ccc(c2)C)C)c(nc(nc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)CNC(=O)c1cnc(nc1C)C)C
• InChI: InChI=1S/C16H19N3O/c1-10-5-6-11(2)14(7-10)8-18-16(20)15-9-17-13(4)19-12(15)3/h5-7,9H,8H2,1-4H3,(H,18,20)
• InChIKey: CJXVEZKWECSDMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.594366
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.493906
• LogD (pH = 7.4): 2.4941614
• Log P: 2.494165
• 摩尔折射率: 80.6083 cm^3
• 极化性: 29.863678 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.64
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 3