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

• ChemBase编号: 335222
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(c(=O)[nH]c(nc1C)c1cc(CN2CC(C2)O)ccc1)Cc1ccccc1
• Canonical SMILES: OC1CN(C1)Cc1cccc(c1)c1nc(C)c(c(=O)[nH]1)Cc1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-15-20(11-16-6-3-2-4-7-16)22(27)24-21(23-15)18-9-5-8-17(10-18)12-25-13-19(26)14-25/h2-10,19,26H,11-14H2,1H3,(H,23,24,27)
• InChIKey: KTTZLONHLLFBBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.009318
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6865104
• LogD (pH = 7.4): 2.6074514
• Log P: 2.6606233
• 摩尔折射率: 107.4286 cm^3
• 极化性: 40.707302 Å^3
• 极化表面积: 64.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.24
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5