4-{[3-(5-fluoro-4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)phenyl]methyl}-N,N-dimethylpiperazine-1-carboxamide

• ChemBase编号: 530719
• 分子式: C19H24FN5O2
• 平均质量: 373.4245632
• 单一同位素质量: 373.19140325
• SMILES: [nH]1c(nc(c(c1=O)F)C)c1cc(CN2CCN(C(=O)N(C)C)CC2)ccc1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1cccc(c1)c1nc(C)c(c(=O)[nH]1)F)N(C)C
• InChI: InChI=1S/C19H24FN5O2/c1-13-16(20)18(26)22-17(21-13)15-6-4-5-14(11-15)12-24-7-9-25(10-8-24)19(27)23(2)3/h4-6,11H,7-10,12H2,1-3H3,(H,21,22,26)
• InChIKey: GYLKLCUFKBVKMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.403995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24202032
• LogD (pH = 7.4): 0.53555
• Log P: 0.5949894
• 摩尔折射率: 103.3763 cm^3
• 极化性: 38.09655 Å^3
• 极化表面积: 68.25 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: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.58
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3