5-fluoro-2-[3-({[1-(3-methoxyphenyl)ethyl](methyl)amino}methyl)phenyl]-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 401401
• 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)F)C)c1cc(CN(C(c2cc(OC)ccc2)C)C)ccc1
• Canonical SMILES: COc1cccc(c1)C(N(Cc1cccc(c1)c1nc(C)c(c(=O)[nH]1)F)C)C
• InChI: InChI=1S/C22H24FN3O2/c1-14-20(23)22(27)25-21(24-14)18-9-5-7-16(11-18)13-26(3)15(2)17-8-6-10-19(12-17)28-4/h5-12,15H,13H2,1-4H3,(H,24,25,27)
• InChIKey: AFNKEEFINUXAAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.228372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9551419
• LogD (pH = 7.4): 2.4074075
• Log P: 2.5799155
• 摩尔折射率: 110.0795 cm^3
• 极化性: 41.174103 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.85
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6