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

• ChemBase编号: 536074
• 分子式: C20H24FN5O2
• 平均质量: 385.4352632
• 单一同位素质量: 385.19140325
• SMILES: [nH]1c(nc(c(c1=O)F)C)c1cc(CN(Cc2cn(nc2)C)CCOC)ccc1
• Canonical SMILES: COCCN(Cc1cnn(c1)C)Cc1cccc(c1)c1nc(C)c(c(=O)[nH]1)F
• InChI: InChI=1S/C20H24FN5O2/c1-14-18(21)20(27)24-19(23-14)17-6-4-5-15(9-17)12-26(7-8-28-3)13-16-10-22-25(2)11-16/h4-6,9-11H,7-8,12-13H2,1-3H3,(H,23,24,27)
• InChIKey: XWOKYVVHEZYAIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.105972
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.17470111
• LogD (pH = 7.4): 1.1830691
• Log P: 1.0584087
• 摩尔折射率: 119.1444 cm^3
• 极化性: 39.79209 Å^3
• 极化表面积: 71.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.12
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 8