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

• ChemBase编号: 779594
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1([nH]c(=O)cc(n1)COC)c1ccc(CN2C(CC2)c2ccccc2)cc1
• Canonical SMILES: COCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCC1c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-27-15-19-13-21(26)24-22(23-19)18-9-7-16(8-10-18)14-25-12-11-20(25)17-5-3-2-4-6-17/h2-10,13,20H,11-12,14-15H2,1H3,(H,23,24,26)
• InChIKey: HNAVXNIAYXKMQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.126492
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.034216736
• LogD (pH = 7.4): 1.7977128
• Log P: 2.4481483
• 摩尔折射率: 107.8561 cm^3
• 极化性: 40.77892 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.76
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6