3-cyano-5-fluoro-N-[1-(pyrimidin-4-yl)ethyl]benzamide

• ChemBase编号: 507967
• 分子式: C14H11FN4O
• 平均质量: 270.2617432
• 单一同位素质量: 270.09168921
• SMILES: C(=O)(NC(c1ncncc1)C)c1cc(C#N)cc(c1)F
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)NC(c1ccncn1)C
• InChI: InChI=1S/C14H11FN4O/c1-9(13-2-3-17-8-18-13)19-14(20)11-4-10(7-16)5-12(15)6-11/h2-6,8-9H,1H3,(H,19,20)
• InChIKey: LMVCOFHEWLWDGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyano-5-fluoro-N-[1-(pyrimidin-4-yl)ethyl]benzamide
• IUPAC传统名: 3-cyano-5-fluoro-N-[1-(pyrimidin-4-yl)ethyl]benzamide
• 别名: 3-cyano-5-fluoro-N-[1-(4-pyrimidinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.71345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4975369
• LogD (pH = 7.4): 1.4975587
• Log P: 1.4975592
• 摩尔折射率: 71.2197 cm^3
• 极化性: 26.190441 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -4.22
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3