2-(2-aminobutan-2-yl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one hydrochloride

• ChemBase编号: 279020
• 分子式: C9H13ClF3N3O
• 平均质量: 271.6672296
• 单一同位素质量: 271.06992439
• SMILES: n1c(cc(=O)[nH]c1C(N)(CC)C)C(F)(F)F.Cl
• Canonical SMILES: CCC(c1nc(cc(=O)[nH]1)C(F)(F)F)(N)C.Cl
• InChI: InChI=1S/C9H12F3N3O.ClH/c1-3-8(2,13)7-14-5(9(10,11)12)4-6(16)15-7;/h4H,3,13H2,1-2H3,(H,14,15,16);1H
• InChIKey: YDGBOWQMXFCUNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminobutan-2-yl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one hydrochloride
• IUPAC传统名: 2-(2-aminobutan-2-yl)-6-(trifluoromethyl)-3H-pyrimidin-4-one hydrochloride
• 别名: 2-(2-aminobutan-2-yl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one hydrochloride

登记号

• MDL号: MFCD20233579
• PubChem SID: 164334930
• PubChem CID: 54595097

理论计算性质

• Acid pKa: 10.543093
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7464257
• LogD (pH = 7.4): -0.111107096
• Log P: 0.8911997
• 摩尔折射率: 52.9612 cm^3
• 极化性: 19.257082 Å^3
• 极化表面积: 67.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.082

产品相关信息

• 纯度: 95%