N,N-dimethyl-2-phenyl-2-[(pyrimidin-4-yl)amino]acetamide

• ChemBase编号: 512995
• 分子式: C14H16N4O
• 平均质量: 256.30304
• 单一同位素质量: 256.13241115
• SMILES: C(=O)(C(Nc1ncncc1)c1ccccc1)N(C)C
• Canonical SMILES: CN(C(=O)C(c1ccccc1)Nc1ccncn1)C
• InChI: InChI=1S/C14H16N4O/c1-18(2)14(19)13(11-6-4-3-5-7-11)17-12-8-9-15-10-16-12/h3-10,13H,1-2H3,(H,15,16,17)
• InChIKey: PZIPNJQCAKVWGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-phenyl-2-[(pyrimidin-4-yl)amino]acetamide
• IUPAC传统名: N,N-dimethyl-2-phenyl-2-(pyrimidin-4-ylamino)acetamide
• 别名: N,N-dimethyl-2-phenyl-2-(pyrimidin-4-ylamino)acetamide

理论计算性质

JChem

• Acid pKa: 14.142406
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.98591787
• LogD (pH = 7.4): 1.1688288
• Log P: 1.1717933
• 摩尔折射率: 75.2877 cm^3
• 极化性: 27.837587 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 0.95
• LOG S: -1.7
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4