6-(4-fluorophenyl)-2-{3-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 852615
• 分子式: C22H21FN4O2
• 平均质量: 392.4261432
• 单一同位素质量: 392.16485415
• SMILES: n1c([nH]c(=O)cc1c1ccc(cc1)F)c1cc(CN2C(C(=O)NCC2)C)ccc1
• Canonical SMILES: O=C1NCCN(C1C)Cc1cccc(c1)c1nc(cc(=O)[nH]1)c1ccc(cc1)F
• InChI: InChI=1S/C22H21FN4O2/c1-14-22(29)24-9-10-27(14)13-15-3-2-4-17(11-15)21-25-19(12-20(28)26-21)16-5-7-18(23)8-6-16/h2-8,11-12,14H,9-10,13H2,1H3,(H,24,29)(H,25,26,28)
• InChIKey: RAMQSNGHBLQLKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-fluorophenyl)-2-{3-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(4-fluorophenyl)-2-{3-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenyl}-3H-pyrimidin-4-one
• 别名: 6-(4-fluorophenyl)-2-{3-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.792801
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2574278
• LogD (pH = 7.4): 1.9784362
• Log P: 2.01905
• 摩尔折射率: 109.7908 cm^3
• 极化性: 41.01768 Å^3
• 极化表面积: 73.8 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: 2
• Log P: 2.98
• LOG S: -4.6
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4