1-{4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 706652
• 分子式: C13H20FN5O
• 平均质量: 281.3292032
• 单一同位素质量: 281.16518851
• SMILES: n1c(N2CCN(C(=O)C)CCC2)ncc(c1N(C)C)F
• Canonical SMILES: CC(=O)N1CCCN(CC1)c1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C13H20FN5O/c1-10(20)18-5-4-6-19(8-7-18)13-15-9-11(14)12(16-13)17(2)3/h9H,4-8H2,1-3H3
• InChIKey: GYQNTVVZDSQUIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-1,4-diazepan-1-yl}ethanone
• 别名: 2-(4-acetyl-1,4-diazepan-1-yl)-5-fluoro-N,N-dimethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.682146
• LogD (pH = 7.4): 0.81375295
• Log P: 0.8157423
• 摩尔折射率: 77.2421 cm^3
• 极化性: 27.616543 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.02
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2