2-(4-{[(2-hydroxyethyl)(methyl)amino]methyl}phenyl)-5-methyl-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 683147
• 分子式: C16H18F3N3O2
• 平均质量: 341.3282296
• 单一同位素质量: 341.13511149
• SMILES: c1(nc([nH]c(=O)c1C)c1ccc(CN(CCO)C)cc1)C(F)(F)F
• Canonical SMILES: OCCN(Cc1ccc(cc1)c1[nH]c(=O)c(c(n1)C(F)(F)F)C)C
• InChI: InChI=1S/C16H18F3N3O2/c1-10-13(16(17,18)19)20-14(21-15(10)24)12-5-3-11(4-6-12)9-22(2)7-8-23/h3-6,23H,7-9H2,1-2H3,(H,20,21,24)
• InChIKey: ZAZDCOYGEDPDES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(2-hydroxyethyl)(methyl)amino]methyl}phenyl)-5-methyl-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(4-{[(2-hydroxyethyl)(methyl)amino]methyl}phenyl)-5-methyl-6-(trifluoromethyl)-3H-pyrimidin-4-one
• 别名: 2-(4-{[(2-hydroxyethyl)(methyl)amino]methyl}phenyl)-5-methyl-6-(trifluoromethyl)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.030785
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0635014
• LogD (pH = 7.4): 0.6396712
• Log P: 1.0268168
• 摩尔折射率: 85.7329 cm^3
• 极化性: 31.130007 Å^3
• 极化表面积: 64.93 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: 4
• 质子供体: 2
• Log P: 1.64
• LOG S: -3.09
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5