5-[2-(4-fluorophenyl)azetidine-1-carbonyl]-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 313781
• 分子式: C17H18FN3O2
• 平均质量: 315.3421232
• 单一同位素质量: 315.13830505
• SMILES: c1(C(=O)N2C(CC2)c2ccc(cc2)F)c(=O)[nH]c(nc1)C(C)C
• Canonical SMILES: CC(c1ncc(c(=O)[nH]1)C(=O)N1CCC1c1ccc(cc1)F)C
• InChI: InChI=1S/C17H18FN3O2/c1-10(2)15-19-9-13(16(22)20-15)17(23)21-8-7-14(21)11-3-5-12(18)6-4-11/h3-6,9-10,14H,7-8H2,1-2H3,(H,19,20,22)
• InChIKey: QUAUWZMMDUAHJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-fluorophenyl)azetidine-1-carbonyl]-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[2-(4-fluorophenyl)azetidine-1-carbonyl]-2-isopropyl-3H-pyrimidin-4-one
• 别名: 5-{[2-(4-fluorophenyl)azetidin-1-yl]carbonyl}-2-isopropylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.702123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7772254
• LogD (pH = 7.4): 1.7587935
• Log P: 1.7774677
• 摩尔折射率: 83.6366 cm^3
• 极化性: 31.725628 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.23
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3