2-(2-aminobutan-2-yl)-5-ethyl-6-methyl-3,4-dihydropyrimidin-4-one hydrochloride

• ChemBase编号: 278471
• 分子式: C11H20ClN3O
• 平均质量: 245.749
• 单一同位素质量: 245.12948996
• SMILES: [nH]1c(=O)c(c(nc1C(N)(CC)C)C)CC.Cl
• Canonical SMILES: CCc1c(C)nc([nH]c1=O)C(CC)(N)C.Cl
• InChI: InChI=1S/C11H19N3O.ClH/c1-5-8-7(3)13-10(14-9(8)15)11(4,12)6-2;/h5-6,12H2,1-4H3,(H,13,14,15);1H
• InChIKey: VTVFYWJRFCECAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminobutan-2-yl)-5-ethyl-6-methyl-3,4-dihydropyrimidin-4-one hydrochloride
• IUPAC传统名: 2-(2-aminobutan-2-yl)-5-ethyl-6-methyl-3H-pyrimidin-4-one hydrochloride
• 别名: 2-(1-amino-1-methylpropyl)-5-ethyl-6-methylpyrimidin-4(3H)-one hydrochloride

登记号

• MDL号: MFCD20233470
• PubChem SID: 164334381
• PubChem CID: 54594889

理论计算性质

• Acid pKa: 11.302666
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5052439
• LogD (pH = 7.4): 0.13031541
• Log P: 1.1330305
• 摩尔折射率: 61.2178 cm^3
• 极化性: 23.480883 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): 0.897

产品相关信息

• 纯度: 95%