6-(difluoromethyl)-2-(4-{[4-(2-methoxyethyl)piperazin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 730749
• 分子式: C19H24F2N4O2
• 平均质量: 378.4162664
• 单一同位素质量: 378.18673247
• SMILES: n1c([nH]c(=O)cc1C(F)F)c1ccc(CN2CCN(CC2)CCOC)cc1
• Canonical SMILES: COCCN1CCN(CC1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)C(F)F
• InChI: InChI=1S/C19H24F2N4O2/c1-27-11-10-24-6-8-25(9-7-24)13-14-2-4-15(5-3-14)19-22-16(18(20)21)12-17(26)23-19/h2-5,12,18H,6-11,13H2,1H3,(H,22,23,26)
• InChIKey: BVZOJTDZQNGGAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.692516
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2194878
• LogD (pH = 7.4): 0.52919614
• Log P: 0.9056707
• 摩尔折射率: 101.2874 cm^3
• 极化性: 37.681103 Å^3
• 极化表面积: 57.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.12
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6