N-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-(2-methoxyphenyl)propanamide

• ChemBase编号: 527212
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(nc(cc(n1)C)C)CNC(=O)CCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCC(=O)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C17H21N3O2/c1-12-10-13(2)20-16(19-12)11-18-17(21)9-8-14-6-4-5-7-15(14)22-3/h4-7,10H,8-9,11H2,1-3H3,(H,18,21)
• InChIKey: CNHIKYQPEXZIPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-(2-methoxyphenyl)propanamide
• IUPAC传统名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-(2-methoxyphenyl)propanamide
• 别名: N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-3-(2-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.155315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9540019
• LogD (pH = 7.4): 1.9542999
• Log P: 1.9543045
• 摩尔折射率: 85.1193 cm^3
• 极化性: 32.7487 Å^3
• 极化表面积: 64.11 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: 1
• Log P: 1.51
• LOG S: -4.03
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5