3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[1-(pyrimidin-4-yl)ethyl]propanamide

• ChemBase编号: 792149
• 分子式: C16H16FN5O
• 平均质量: 313.3295432
• 单一同位素质量: 313.13388838
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)NC(c1ncncc1)C
• Canonical SMILES: O=C(NC(c1ccncn1)C)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C16H16FN5O/c1-10(12-6-7-18-9-19-12)20-16(23)5-4-15-21-13-3-2-11(17)8-14(13)22-15/h2-3,6-10H,4-5H2,1H3,(H,20,23)(H,21,22)
• InChIKey: XAIKUGBJAXXIHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[1-(pyrimidin-4-yl)ethyl]propanamide
• IUPAC传统名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[1-(pyrimidin-4-yl)ethyl]propanamide
• 别名: 3-(5-fluoro-1H-benzimidazol-2-yl)-N-[1-(4-pyrimidinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.839745
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.980862
• LogD (pH = 7.4): 1.2139853
• Log P: 1.2180657
• 摩尔折射率: 82.4864 cm^3
• 极化性: 32.522316 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.32
• LOG S: -3.77
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5