5-fluoro-6-methyl-2-{4-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 707959
• 分子式: C23H22FN3O
• 平均质量: 375.4386832
• 单一同位素质量: 375.17469056
• SMILES: [nH]1c(nc(c(c1=O)F)C)c1ccc(CN2CC=C(CC2)c2ccccc2)cc1
• Canonical SMILES: Cc1nc([nH]c(=O)c1F)c1ccc(cc1)CN1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C23H22FN3O/c1-16-21(24)23(28)26-22(25-16)20-9-7-17(8-10-20)15-27-13-11-19(12-14-27)18-5-3-2-4-6-18/h2-11H,12-15H2,1H3,(H,25,26,28)
• InChIKey: PSXDVINHEGEBMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-6-methyl-2-{4-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-fluoro-6-methyl-2-{4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenyl}-3H-pyrimidin-4-one
• 别名: 5-fluoro-6-methyl-2-{4-[(4-phenyl-3,6-dihydropyridin-1(2H)-yl)methyl]phenyl}pyrimidin-4(3H)-one

理论计算性质

Provided by Chembridge

• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 3.86
• LOG S: -5.23

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 7.304174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1454717
• LogD (pH = 7.4): 2.642904
• Log P: 2.8254452
• 摩尔折射率: 112.0665 cm^3
• 极化性: 41.445312 Å^3
• 极化表面积: 44.7 Å^2