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

• ChemBase编号: 842691
• 分子式: C21H26FN5O
• 平均质量: 383.4624432
• 单一同位素质量: 383.2121387
• SMILES: [nH]1c(nc(c(c1=O)F)C)c1cc(CN(CCCc2c([nH]nc2C)C)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)c1nc(C)c(c(=O)[nH]1)F)CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H26FN5O/c1-13-18(14(2)26-25-13)9-6-10-27(4)12-16-7-5-8-17(11-16)20-23-15(3)19(22)21(28)24-20/h5,7-8,11H,6,9-10,12H2,1-4H3,(H,25,26)(H,23,24,28)
• InChIKey: OYQLKYZKOJZWRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.2405376
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.10701713
• LogD (pH = 7.4): 1.307119
• Log P: 1.4813627
• 摩尔折射率: 111.9821 cm^3
• 极化性: 40.765923 Å^3
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.83
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 7