1-(2-hydroxyethyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one hydrochloride

• ChemBase编号: 121443
• 分子式: C8H13ClN2O2
• 平均质量: 204.65402
• 单一同位素质量: 204.06655535
• SMILES: c1(=O)n(c(cc(n1)C)C)CCO.Cl
• Canonical SMILES: Cc1cc(C)nc(=O)n1CCO.Cl
• InChI: InChI=1S/C8H12N2O2.ClH/c1-6-5-7(2)10(3-4-11)8(12)9-6;/h5,11H,3-4H2,1-2H3;1H
• InChIKey: GGKYJCIZGRQFNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one hydrochloride
• IUPAC传统名: 1-(2-hydroxyethyl)-4,6-dimethylpyrimidin-2-one hydrochloride
• 别名: 1-(2-hydroxyethyl)-4,6-dimethylpyrimidin-2(1H)-one hydrochloride

登记号

• PubChem SID: 162215796
• PubChem CID: 6603213

理论计算性质

• Acid pKa: 15.556924
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.65468574
• LogD (pH = 7.4): -0.6546846
• Log P: -0.6546846
• 摩尔折射率: 46.5634 cm^3
• 极化性: 17.080748 Å^3
• 极化表面积: 52.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl