N-(2,5-dimethylphenyl)-N'-methyl-N'-[1-(pyrimidin-4-yl)ethyl]propanediamide

• ChemBase编号: 843578
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: C(=O)(N(C(c1ncncc1)C)C)CC(=O)Nc1c(ccc(c1)C)C
• Canonical SMILES: O=C(Nc1cc(C)ccc1C)CC(=O)N(C(c1ccncn1)C)C
• InChI: InChI=1S/C18H22N4O2/c1-12-5-6-13(2)16(9-12)21-17(23)10-18(24)22(4)14(3)15-7-8-19-11-20-15/h5-9,11,14H,10H2,1-4H3,(H,21,23)
• InChIKey: PBMJUVQOAVKBEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethylphenyl)-N'-methyl-N'-[1-(pyrimidin-4-yl)ethyl]propanediamide
• IUPAC传统名: N-(2,5-dimethylphenyl)-N'-methyl-N'-[1-(pyrimidin-4-yl)ethyl]propanediamide
• 别名: N'-(2,5-dimethylphenyl)-N-methyl-N-(1-pyrimidin-4-ylethyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.123917
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2216136
• LogD (pH = 7.4): 2.2216346
• Log P: 2.2216358
• 摩尔折射率: 94.2117 cm^3
• 极化性: 35.117302 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: 0.55
• LOG S: -2.05
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5