(4-chloro-2-methoxy-6-methylpyrimidin-5-yl)(furan-2-yl)methanol

• ChemBase编号: 274756
• 分子式: C11H11ClN2O3
• 平均质量: 254.66964
• 单一同位素质量: 254.0458199
• SMILES: n1c(c(c(nc1OC)C)C(c1occc1)O)Cl
• Canonical SMILES: COc1nc(C)c(c(n1)Cl)C(c1ccco1)O
• InChI: InChI=1S/C11H11ClN2O3/c1-6-8(9(15)7-4-3-5-17-7)10(12)14-11(13-6)16-2/h3-5,9,15H,1-2H3
• InChIKey: PRQLDDMVEXJZCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-chloro-2-methoxy-6-methylpyrimidin-5-yl)(furan-2-yl)methanol
• IUPAC传统名: (4-chloro-2-methoxy-6-methylpyrimidin-5-yl)(furan-2-yl)methanol
• 别名: (4-chloro-2-methoxy-6-methylpyrimidin-5-yl)(furan-2-yl)methanol

登记号

• MDL号: MFCD18838967
• PubChem SID: 164330666
• PubChem CID: 54593352

理论计算性质

• Acid pKa: 12.066969
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6035565
• LogD (pH = 7.4): 1.6035696
• Log P: 1.6035793
• 摩尔折射率: 63.0787 cm^3
• 极化性: 23.795456 Å^3
• 极化表面积: 68.38 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): 1.299

产品相关信息

• 纯度: 95%