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

• ChemBase编号: 782652
• 分子式: C20H18ClN3O2
• 平均质量: 367.82882
• 单一同位素质量: 367.10875451
• SMILES: c1(nc([nH]c(=O)c1)c1cc(CN2CC(C2)O)ccc1)c1c(Cl)cccc1
• Canonical SMILES: OC1CN(C1)Cc1cccc(c1)c1nc(cc(=O)[nH]1)c1ccccc1Cl
• InChI: InChI=1S/C20H18ClN3O2/c21-17-7-2-1-6-16(17)18-9-19(26)23-20(22-18)14-5-3-4-13(8-14)10-24-11-15(25)12-24/h1-9,15,25H,10-12H2,(H,22,23,26)
• InChIKey: NRRNVYCDMYJICD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.792776
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4133607
• LogD (pH = 7.4): 2.3275955
• Log P: 2.3865767
• 摩尔折射率: 103.0443 cm^3
• 极化性: 38.958824 Å^3
• 极化表面积: 64.93 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: 2
• Log P: 2.87
• LOG S: -4.33
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4