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

• ChemBase编号: 697051
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: n1c([nH]c(=O)cc1c1ccccc1)c1cc(CN2CC(OCC2)(C)C)ccc1
• Canonical SMILES: O=c1cc(nc([nH]1)c1cccc(c1)CN1CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C23H25N3O2/c1-23(2)16-26(11-12-28-23)15-17-7-6-10-19(13-17)22-24-20(14-21(27)25-22)18-8-4-3-5-9-18/h3-10,13-14H,11-12,15-16H2,1-2H3,(H,24,25,27)
• InChIKey: KQRVJYJFVVLWKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.829287
• Log P: 2.9615245
• 摩尔折射率: 112.3775 cm^3
• 极化性: 42.69051 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.048451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3296773

Provided by Chembridge

• Log P: 3.69
• LOG S: -5.09
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1