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

• ChemBase编号: 758526
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: c1(nc(cc(=O)[nH]1)Cc1cc(F)ccc1)c1ccc(CN2CCOCC2)cc1
• Canonical SMILES: Fc1cccc(c1)Cc1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C22H22FN3O2/c23-19-3-1-2-17(12-19)13-20-14-21(27)25-22(24-20)18-6-4-16(5-7-18)15-26-8-10-28-11-9-26/h1-7,12,14H,8-11,13,15H2,(H,24,25,27)
• InChIKey: HGXVNYNCOMKQJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.824276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6787808
• LogD (pH = 7.4): 2.941394
• Log P: 2.9840147
• 摩尔折射率: 108.2919 cm^3
• 极化性: 40.42724 Å^3
• 极化表面积: 53.93 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: 1
• Log P: 2.77
• LOG S: -4.33
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5