2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]acetamide

• ChemBase编号: 674761
• 分子式: C14H12FN5O3
• 平均质量: 317.2751832
• 单一同位素质量: 317.09241749
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)NCc1nc2c([nH]1)ccc(c2)F
• Canonical SMILES: O=C(Cc1c[nH]c(=O)[nH]c1=O)NCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C14H12FN5O3/c15-8-1-2-9-10(4-8)19-11(18-9)6-16-12(21)3-7-5-17-14(23)20-13(7)22/h1-2,4-5H,3,6H2,(H,16,21)(H,18,19)(H2,17,20,22,23)
• InChIKey: WIYSBGNHQJDGQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)-N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]acetamide
• 别名: 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[(5-fluoro-1H-benzimidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.667357
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.82034886
• LogD (pH = 7.4): -0.6962894
• Log P: -0.6920805
• 摩尔折射率: 76.3782 cm^3
• 极化性: 29.957321 Å^3
• 极化表面积: 115.98 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: 4
• 质子供体: 4
• Log P: 0.24
• LOG S: -3.03
• 极化表面积: 123.5 Å^2
• 可自由旋转的化学键: 4