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

• ChemBase编号: 698025
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: n1c([nH]c(=O)cc1c1ccc(cc1)OC)c1cc(CN2CC(C2)O)ccc1
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)[nH]c(n1)c1cccc(c1)CN1CC(C1)O
• InChI: InChI=1S/C21H21N3O3/c1-27-18-7-5-15(6-8-18)19-10-20(26)23-21(22-19)16-4-2-3-14(9-16)11-24-12-17(25)13-24/h2-10,17,25H,11-13H2,1H3,(H,22,23,26)
• InChIKey: GUYJRZHYRKDPGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.042799
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6516577
• LogD (pH = 7.4): 1.5724701
• Log P: 1.6248606
• 摩尔折射率: 104.7027 cm^3
• 极化性: 39.59863 Å^3
• 极化表面积: 74.16 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: 5
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.92
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5