2-(4-{[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl}phenyl)-5,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 569928
• 分子式: C23H24FN3O
• 平均质量: 377.4545632
• 单一同位素质量: 377.19034062
• SMILES: [nH]1c(nc(c(c1=O)C)C)c1ccc(CN2CC(c3c(F)cccc3)CC2)cc1
• Canonical SMILES: Fc1ccccc1C1CCN(C1)Cc1ccc(cc1)c1nc(C)c(c(=O)[nH]1)C
• InChI: InChI=1S/C23H24FN3O/c1-15-16(2)25-22(26-23(15)28)18-9-7-17(8-10-18)13-27-12-11-19(14-27)20-5-3-4-6-21(20)24/h3-10,19H,11-14H2,1-2H3,(H,25,26,28)
• InChIKey: DZTGNLHFDJHNOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl}phenyl)-5,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(4-{[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl}phenyl)-5,6-dimethyl-3H-pyrimidin-4-one
• 别名: 2-(4-{[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl}phenyl)-5,6-dimethylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.2953005
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.76154643
• LogD (pH = 7.4): 2.373448
• Log P: 3.4223115
• 摩尔折射率: 111.0631 cm^3
• 极化性: 41.496548 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.93
• LOG S: -5.3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4