4-hydroxy-6-methyl-2-(piperidin-1-yl)pyrimidine-5-carbaldehyde

• ChemBase编号: 18490
• 分子式: C11H15N3O2
• 平均质量: 221.2557
• 单一同位素质量: 221.11642674
• SMILES: n1c(nc(c(c1O)C=O)C)N1CCCCC1
• Canonical SMILES: O=Cc1c(C)nc(nc1O)N1CCCCC1
• InChI: InChI=1S/C11H15N3O2/c1-8-9(7-15)10(16)13-11(12-8)14-5-3-2-4-6-14/h7H,2-6H2,1H3,(H,12,13,16)
• InChIKey: DUSWZCFKWDXOKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-6-methyl-2-(piperidin-1-yl)pyrimidine-5-carbaldehyde
• IUPAC传统名: 4-hydroxy-6-methyl-2-(piperidin-1-yl)pyrimidine-5-carbaldehyde
• 别名: 4-Hydroxy-6-methyl-2-piperidin-1-yl-pyrimidine-5-carbaldehyde

登记号

• MDL号: MFCD01807082
• PubChem SID: 160981797
• PubChem CID: 778701

理论计算性质

• Acid pKa: 12.124181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4716356
• LogD (pH = 7.4): 2.4716873
• Log P: 2.4716961
• 摩尔折射率: 62.7088 cm^3
• 极化性: 22.463928 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false