3-(3,5-dimethylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]propanamide

• ChemBase编号: 655523
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: n1c(cnc(c1)C)CNC(=O)CCc1cc(cc(c1)C)C
• Canonical SMILES: O=C(NCc1ncc(nc1)C)CCc1cc(C)cc(c1)C
• InChI: InChI=1S/C17H21N3O/c1-12-6-13(2)8-15(7-12)4-5-17(21)20-11-16-10-18-14(3)9-19-16/h6-10H,4-5,11H2,1-3H3,(H,20,21)
• InChIKey: JRJHKRUXWUUWIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]propanamide
• IUPAC传统名: 3-(3,5-dimethylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]propanamide
• 别名: 3-(3,5-dimethylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.329368
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.001094
• LogD (pH = 7.4): 2.0011091
• Log P: 2.0011094
• 摩尔折射率: 83.136 cm^3
• 极化性: 31.995407 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.05
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5