2-(4-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}phenyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 769638
• 分子式: C18H20F3N3O3
• 平均质量: 383.3649096
• 单一同位素质量: 383.14567618
• SMILES: n1c(cc(=O)[nH]c1c1ccc(CN(CC2OCCOC2)C)cc1)C(F)(F)F
• Canonical SMILES: CN(Cc1ccc(cc1)c1nc(cc(=O)[nH]1)C(F)(F)F)CC1OCCOC1
• InChI: InChI=1S/C18H20F3N3O3/c1-24(10-14-11-26-6-7-27-14)9-12-2-4-13(5-3-12)17-22-15(18(19,20)21)8-16(25)23-17/h2-5,8,14H,6-7,9-11H2,1H3,(H,22,23,25)
• InChIKey: TXFXMGPQODKBEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}phenyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(4-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}phenyl)-6-(trifluoromethyl)-3H-pyrimidin-4-one
• 别名: 2-(4-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}phenyl)-6-(trifluoromethyl)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.526863
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.73601866
• LogD (pH = 7.4): 0.99092484
• Log P: 1.3241062
• 摩尔折射率: 94.8717 cm^3
• 极化性: 34.887012 Å^3
• 极化表面积: 63.16 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: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.21
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5