6-(2-aminoethyl)-2-(4-{[3-(trifluoromethyl)piperidin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 615100
• 分子式: C19H23F3N4O
• 平均质量: 380.4073296
• 单一同位素质量: 380.18239604
• SMILES: c1([nH]c(=O)cc(n1)CCN)c1ccc(CN2CC(C(F)(F)F)CCC2)cc1
• Canonical SMILES: NCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCCC(C1)C(F)(F)F
• InChI: InChI=1S/C19H23F3N4O/c20-19(21,22)15-2-1-9-26(12-15)11-13-3-5-14(6-4-13)18-24-16(7-8-23)10-17(27)25-18/h3-6,10,15H,1-2,7-9,11-12,23H2,(H,24,25,27)
• InChIKey: DFKOXSIKDWDMKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.002935
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.657869
• LogD (pH = 7.4): -0.917024
• Log P: 0.9826493
• 摩尔折射率: 99.8431 cm^3
• 极化性: 36.731915 Å^3
• 极化表面积: 70.72 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: 1.05
• LOG S: -2.87
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 5