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

• ChemBase编号: 278988
• 分子式: C10H18ClN3O
• 平均质量: 231.72242
• 单一同位素质量: 231.11383989
• SMILES: [nH]1c(=O)c(c(nc1C(N)(CC)C)C)C.Cl
• Canonical SMILES: CCC(c1nc(C)c(c(=O)[nH]1)C)(N)C.Cl
• InChI: InChI=1S/C10H17N3O.ClH/c1-5-10(4,11)9-12-7(3)6(2)8(14)13-9;/h5,11H2,1-4H3,(H,12,13,14);1H
• InChIKey: XNOWSGLJFCRDIB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD20233569
• PubChem SID: 164334898
• PubChem CID: 54595078

理论计算性质

• Acid pKa: 11.3097925
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9498143
• LogD (pH = 7.4): -0.3142541
• Log P: 0.6884619
• 摩尔折射率: 56.6168 cm^3
• 极化性: 21.639956 Å^3
• 极化表面积: 67.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.368

产品相关信息

• 纯度: 95%