2-methyl-6-(piperidin-4-yl)pyrimidin-4-ol

• ChemBase编号: 308871
• 分子式: C10H15N3O
• 平均质量: 193.2456
• 单一同位素质量: 193.12151212
• SMILES: n1c(cc(nc1C)C1CCNCC1)O
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCNCC1
• InChI: InChI=1S/C10H15N3O/c1-7-12-9(6-10(14)13-7)8-2-4-11-5-3-8/h6,8,11H,2-5H2,1H3,(H,12,13,14)
• InChIKey: GZVSDLSRWQYJCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(piperidin-4-yl)pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-(piperidin-4-yl)pyrimidin-4-ol
• 别名: 2-methyl-6-(4-piperidinyl)-4-pyrimidinol

登记号

• CAS号: 1087527-83-0
• MDL号: MFCD11054029

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2139652
• LogD (pH = 7.4): -1.350199
• Log P: 1.1186047
• 摩尔折射率: 54.6642 cm^3
• 极化性: 20.839535 Å^3
• 极化表面积: 58.04 Å^2