5-fluoro-2-(4-{[3-(4-fluorophenyl)morpholin-4-yl]methyl}phenyl)-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 655689
• 分子式: C22H21F2N3O2
• 平均质量: 397.4178464
• 单一同位素质量: 397.16018337
• SMILES: [nH]1c(nc(c(c1=O)F)C)c1ccc(CN2C(c3ccc(cc3)F)COCC2)cc1
• Canonical SMILES: Fc1ccc(cc1)C1COCCN1Cc1ccc(cc1)c1nc(C)c(c(=O)[nH]1)F
• InChI: InChI=1S/C22H21F2N3O2/c1-14-20(24)22(28)26-21(25-14)17-4-2-15(3-5-17)12-27-10-11-29-13-19(27)16-6-8-18(23)9-7-16/h2-9,19H,10-13H2,1H3,(H,25,26,28)
• InChIKey: FDAWYCDVCYMJBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.360574
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6665118
• LogD (pH = 7.4): 3.0933332
• Log P: 3.1989472
• 摩尔折射率: 108.1586 cm^3
• 极化性: 40.157223 Å^3
• 极化表面积: 53.93 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: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.76
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4