2-chloro-5-acetamido-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]benzamide

• ChemBase编号: 746434
• 分子式: C16H17ClN4O2
• 平均质量: 332.78478
• 单一同位素质量: 332.10400348
• SMILES: C(=O)(c1c(ccc(c1)NC(=O)C)Cl)N(C(c1ncncc1)C)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)N(C(c1ccncn1)C)C)Cl
• InChI: InChI=1S/C16H17ClN4O2/c1-10(15-6-7-18-9-19-15)21(3)16(23)13-8-12(20-11(2)22)4-5-14(13)17/h4-10H,1-3H3,(H,20,22)
• InChIKey: QCOHLAJZAKABLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-acetamido-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]benzamide
• IUPAC传统名: 2-chloro-5-acetamido-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]benzamide
• 别名: 5-(acetylamino)-2-chloro-N-methyl-N-(1-pyrimidin-4-ylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.008979
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.56417
• LogD (pH = 7.4): 1.5641918
• Log P: 1.5641922
• 摩尔折射率: 89.8462 cm^3
• 极化性: 33.29359 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.45
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4