5-fluoro-6-methyl-2-{3-[(2-methyl-4-phenylpiperazin-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 534855
• 分子式: C23H25FN4O
• 平均质量: 392.4692032
• 单一同位素质量: 392.20123966
• SMILES: [nH]1c(nc(c(c1=O)F)C)c1cc(CN2C(CN(CC2)c2ccccc2)C)ccc1
• Canonical SMILES: CC1CN(CCN1Cc1cccc(c1)c1nc(C)c(c(=O)[nH]1)F)c1ccccc1
• InChI: InChI=1S/C23H25FN4O/c1-16-14-28(20-9-4-3-5-10-20)12-11-27(16)15-18-7-6-8-19(13-18)22-25-17(2)21(24)23(29)26-22/h3-10,13,16H,11-12,14-15H2,1-2H3,(H,25,26,29)
• InChIKey: GKFITKITVXOBBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-6-methyl-2-{3-[(2-methyl-4-phenylpiperazin-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-fluoro-6-methyl-2-{3-[(2-methyl-4-phenylpiperazin-1-yl)methyl]phenyl}-3H-pyrimidin-4-one
• 别名: 5-fluoro-6-methyl-2-{3-[(2-methyl-4-phenylpiperazin-1-yl)methyl]phenyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 7.250416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4382814
• LogD (pH = 7.4): 2.9251814
• Log P: 3.0227125
• 摩尔折射率: 115.5523 cm^3
• 极化性: 42.75404 Å^3
• 极化表面积: 47.94 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: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.81
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4