N-ethyl-2-[4-(pyrimidin-5-yl)phenyl]acetamide

• ChemBase编号: 472753
• 分子式: C14H15N3O
• 平均质量: 241.2884
• 单一同位素质量: 241.12151212
• SMILES: C(=O)(Cc1ccc(c2cncnc2)cc1)NCC
• Canonical SMILES: CCNC(=O)Cc1ccc(cc1)c1cncnc1
• InChI: InChI=1S/C14H15N3O/c1-2-17-14(18)7-11-3-5-12(6-4-11)13-8-15-10-16-9-13/h3-6,8-10H,2,7H2,1H3,(H,17,18)
• InChIKey: MJUGPNMNXIBGBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[4-(pyrimidin-5-yl)phenyl]acetamide
• IUPAC传统名: N-ethyl-2-[4-(pyrimidin-5-yl)phenyl]acetamide
• 别名: N-ethyl-2-(4-pyrimidin-5-ylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.423383
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1082262
• LogD (pH = 7.4): 1.1082503
• Log P: 1.1082505
• 摩尔折射率: 70.6336 cm^3
• 极化性: 28.081266 Å^3
• 极化表面积: 54.88 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: 0.65
• LOG S: -1.52
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4