4-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]-1,4-diazepan-2-one

• ChemBase编号: 386285
• 分子式: C13H18FN5O
• 平均质量: 279.3133232
• 单一同位素质量: 279.14953844
• SMILES: n1c(N2CC(=O)NCCC2)ncc(c1N1CCCC1)F
• Canonical SMILES: O=C1NCCCN(C1)c1ncc(c(n1)N1CCCC1)F
• InChI: InChI=1S/C13H18FN5O/c14-10-8-16-13(17-12(10)18-5-1-2-6-18)19-7-3-4-15-11(20)9-19/h8H,1-7,9H2,(H,15,20)
• InChIKey: DJGHGQXUZMFVMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]-1,4-diazepan-2-one
• IUPAC传统名: 4-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]-1,4-diazepan-2-one
• 别名: 4-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 13.1245775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.76746273
• LogD (pH = 7.4): 0.8692384
• Log P: 0.8707177
• 摩尔折射率: 75.2963 cm^3
• 极化性: 26.907633 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 1.47
• LOG S: -2.49
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2