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

• ChemBase编号: 506605
• 分子式: C23H25FN4O
• 平均质量: 392.4692032
• 单一同位素质量: 392.20123966
• SMILES: c1(nc(cc(=O)[nH]1)Cc1cc(F)ccc1)c1cc(CN2CCN(CC2)C)ccc1
• Canonical SMILES: CN1CCN(CC1)Cc1cccc(c1)c1nc(Cc2cccc(c2)F)cc(=O)[nH]1
• InChI: InChI=1S/C23H25FN4O/c1-27-8-10-28(11-9-27)16-18-5-2-6-19(12-18)23-25-21(15-22(29)26-23)14-17-4-3-7-20(24)13-17/h2-7,12-13,15H,8-11,14,16H2,1H3,(H,25,26,29)
• InChIKey: YPFUUUNQSKFYCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.924128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45099244
• LogD (pH = 7.4): 2.211251
• Log P: 2.7348492
• 摩尔折射率: 115.2675 cm^3
• 极化性: 43.098675 Å^3
• 极化表面积: 47.94 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: 1
• Log P: 3.33
• LOG S: -4.9
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5