N-methyl-N'-(4-methylphenyl)-N-(pyrazin-2-ylmethyl)propanediamide

• ChemBase编号: 766175
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: C(=O)(CC(=O)Nc1ccc(cc1)C)N(Cc1nccnc1)C
• Canonical SMILES: O=C(CC(=O)N(Cc1nccnc1)C)Nc1ccc(cc1)C
• InChI: InChI=1S/C16H18N4O2/c1-12-3-5-13(6-4-12)19-15(21)9-16(22)20(2)11-14-10-17-7-8-18-14/h3-8,10H,9,11H2,1-2H3,(H,19,21)
• InChIKey: MEYMZTUSKGDXOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N'-(4-methylphenyl)-N-(pyrazin-2-ylmethyl)propanediamide
• IUPAC传统名: N-methyl-N'-(4-methylphenyl)-N-(pyrazin-2-ylmethyl)propanediamide
• 别名: N-methyl-N'-(4-methylphenyl)-N-(pyrazin-2-ylmethyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.158028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6276128
• LogD (pH = 7.4): 0.6276149
• Log P: 0.6276157
• 摩尔折射率: 83.6985 cm^3
• 极化性: 31.512575 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.71
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5