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

• ChemBase编号: 329640
• 分子式: C17H20F3N3O2
• 平均质量: 355.3548096
• 单一同位素质量: 355.15076156
• SMILES: c1(nc([nH]c(=O)c1C)c1cc(CN(CCCO)C)ccc1)C(F)(F)F
• Canonical SMILES: OCCCN(Cc1cccc(c1)c1nc(c(c(=O)[nH]1)C)C(F)(F)F)C
• InChI: InChI=1S/C17H20F3N3O2/c1-11-14(17(18,19)20)21-15(22-16(11)25)13-6-3-5-12(9-13)10-23(2)7-4-8-24/h3,5-6,9,24H,4,7-8,10H2,1-2H3,(H,21,22,25)
• InChIKey: MVDPKCFMBFHHCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.01573
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1200217
• LogD (pH = 7.4): 0.54131407
• Log P: 0.93524027
• 摩尔折射率: 90.5983 cm^3
• 极化性: 32.947376 Å^3
• 极化表面积: 64.93 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: 4
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.46
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6