5-{2-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 645469
• 分子式: C20H20FN5O2
• 平均质量: 381.4035032
• 单一同位素质量: 381.16010313
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1Cc2nc([nH]c2CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C20H20FN5O2/c1-11-15(20(28)23-12(2)22-11)9-18(27)26-7-6-16-17(10-26)25-19(24-16)13-4-3-5-14(21)8-13/h3-5,8H,6-7,9-10H2,1-2H3,(H,24,25)(H,22,23,28)
• InChIKey: GXUJLLIVPQVAIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[2-(3-fluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}-2,6-dimethyl-3H-pyrimidin-4-one
• 别名: 5-{2-[2-(3-fluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}-2,6-dimethylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.215666
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2281654
• LogD (pH = 7.4): 0.43010393
• Log P: 0.43941098
• 摩尔折射率: 113.0686 cm^3
• 极化性: 38.795223 Å^3
• 极化表面积: 90.45 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: 2
• Log P: 1.71
• LOG S: -3.44
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 3