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

• ChemBase编号: 468011
• 分子式: C22H21FN4O2
• 平均质量: 392.4261432
• 单一同位素质量: 392.16485415
• SMILES: c1(nc(cc(=O)[nH]1)Cc1cc(F)ccc1)c1cc(CN2CC(=O)NCC2)ccc1
• Canonical SMILES: O=C1NCCN(C1)Cc1cccc(c1)c1nc(Cc2cccc(c2)F)cc(=O)[nH]1
• InChI: InChI=1S/C22H21FN4O2/c23-18-6-2-3-15(10-18)11-19-12-20(28)26-22(25-19)17-5-1-4-16(9-17)13-27-8-7-24-21(29)14-27/h1-6,9-10,12H,7-8,11,13-14H2,(H,24,29)(H,25,26,28)
• InChIKey: QBGNOQAZGXTGMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.818689
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4679477
• LogD (pH = 7.4): 1.983004
• Log P: 2.01078
• 摩尔折射率: 110.0519 cm^3
• 极化性: 40.95455 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.41
• LOG S: -4.12
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5