2-(2-{[(2-methoxyethyl)(methyl)amino]methyl}phenyl)-6-(pentafluoroethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 723429
• 分子式: C17H18F5N3O2
• 平均质量: 391.335736
• 单一同位素质量: 391.13191793
• SMILES: c1(C(C(F)(F)F)(F)F)nc([nH]c(=O)c1)c1c(CN(CCOC)C)cccc1
• Canonical SMILES: COCCN(Cc1ccccc1c1[nH]c(=O)cc(n1)C(C(F)(F)F)(F)F)C
• InChI: InChI=1S/C17H18F5N3O2/c1-25(7-8-27-2)10-11-5-3-4-6-12(11)15-23-13(9-14(26)24-15)16(18,19)17(20,21)22/h3-6,9H,7-8,10H2,1-2H3,(H,23,24,26)
• InChIKey: OMZJDFDKZWOHET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.659229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0024961103
• LogD (pH = 7.4): 1.6339003
• Log P: 1.8955499
• 摩尔折射率: 90.795 cm^3
• 极化性: 32.72526 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.51
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7