2-[3-({[(2-fluorophenyl)methyl](2-hydroxyethyl)amino}methyl)phenyl]-5,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 829391
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: [nH]1c(nc(c(c1=O)C)C)c1cc(CN(Cc2c(F)cccc2)CCO)ccc1
• Canonical SMILES: OCCN(Cc1ccccc1F)Cc1cccc(c1)c1nc(C)c(c(=O)[nH]1)C
• InChI: InChI=1S/C22H24FN3O2/c1-15-16(2)24-21(25-22(15)28)18-8-5-6-17(12-18)13-26(10-11-27)14-19-7-3-4-9-20(19)23/h3-9,12,27H,10-11,13-14H2,1-2H3,(H,24,25,28)
• InChIKey: CURHVXSZSOJAIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({[(2-fluorophenyl)methyl](2-hydroxyethyl)amino}methyl)phenyl]-5,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-[3-({[(2-fluorophenyl)methyl](2-hydroxyethyl)amino}methyl)phenyl]-5,6-dimethyl-3H-pyrimidin-4-one
• 别名: 2-(3-{[(2-fluorobenzyl)(2-hydroxyethyl)amino]methyl}phenyl)-5,6-dimethylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.789985
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2795936
• LogD (pH = 7.4): 2.7995665
• Log P: 2.9265394
• 摩尔折射率: 109.8604 cm^3
• 极化性: 41.07942 Å^3
• 极化表面积: 64.93 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: 2.93
• LOG S: -4.49
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7