6-[(2-methoxyphenyl)methyl]-2-[4-(morpholin-4-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 763721
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c1(nc(cc(=O)[nH]1)Cc1c(OC)cccc1)c1ccc(CN2CCOCC2)cc1
• Canonical SMILES: COc1ccccc1Cc1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C23H25N3O3/c1-28-21-5-3-2-4-19(21)14-20-15-22(27)25-23(24-20)18-8-6-17(7-9-18)16-26-10-12-29-13-11-26/h2-9,15H,10-14,16H2,1H3,(H,24,25,27)
• InChIKey: CHAXKQZFRKVWEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-methoxyphenyl)methyl]-2-[4-(morpholin-4-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-[(2-methoxyphenyl)methyl]-2-[4-(morpholin-4-ylmethyl)phenyl]-3H-pyrimidin-4-one
• 别名: 6-(2-methoxybenzyl)-2-[4-(4-morpholinylmethyl)phenyl]-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.072098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3783898
• LogD (pH = 7.4): 2.6471295
• Log P: 2.7687147
• 摩尔折射率: 114.5387 cm^3
• 极化性: 43.29103 Å^3
• 极化表面积: 63.16 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: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.22
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6