2-{2-[(4,4-difluoropiperidin-1-yl)methyl]phenyl}-6-(pyridin-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 535760
• 分子式: C21H20F2N4O
• 平均质量: 382.4065064
• 单一同位素质量: 382.16051772
• SMILES: c1(nc(cc(=O)[nH]1)c1ncccc1)c1c(CN2CCC(CC2)(F)F)cccc1
• Canonical SMILES: O=c1cc(nc([nH]1)c1ccccc1CN1CCC(CC1)(F)F)c1ccccn1
• InChI: InChI=1S/C21H20F2N4O/c22-21(23)8-11-27(12-9-21)14-15-5-1-2-6-16(15)20-25-18(13-19(28)26-20)17-7-3-4-10-24-17/h1-7,10,13H,8-9,11-12,14H2,(H,25,26,28)
• InChIKey: AGKIXKGHGLNZGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.643572
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3396399
• LogD (pH = 7.4): 2.0785599
• Log P: 2.409968
• 摩尔折射率: 103.3197 cm^3
• 极化性: 38.66141 Å^3
• 极化表面积: 57.59 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: 1.86
• LOG S: -3.58
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4