N-methyl-2-phenyl-2-[(pyrimidin-2-yl)amino]acetamide

• ChemBase编号: 758267
• 分子式: C13H14N4O
• 平均质量: 242.27646
• 单一同位素质量: 242.11676109
• SMILES: c1(NC(C(=O)NC)c2ccccc2)ncccn1
• Canonical SMILES: CNC(=O)C(c1ccccc1)Nc1ncccn1
• InChI: InChI=1S/C13H14N4O/c1-14-12(18)11(10-6-3-2-4-7-10)17-13-15-8-5-9-16-13/h2-9,11H,1H3,(H,14,18)(H,15,16,17)
• InChIKey: FOVWIANTQIBFDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-phenyl-2-[(pyrimidin-2-yl)amino]acetamide
• IUPAC传统名: N-methyl-2-phenyl-2-(pyrimidin-2-ylamino)acetamide
• 别名: N-methyl-2-phenyl-2-(pyrimidin-2-ylamino)acetamide

理论计算性质

JChem

• Acid pKa: 10.692917
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0300506
• LogD (pH = 7.4): 1.0321985
• Log P: 1.0324458
• 摩尔折射率: 70.0235 cm^3
• 极化性: 26.001488 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.15
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4