4-(hydroxymethyl)-1-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]piperidin-4-ol

• ChemBase编号: 572322
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c1(nc(nc(c1)N1CCC(CC1)(O)CO)C)n1nccc1
• Canonical SMILES: OCC1(O)CCN(CC1)c1nc(C)nc(c1)n1cccn1
• InChI: InChI=1S/C14H19N5O2/c1-11-16-12(9-13(17-11)19-6-2-5-15-19)18-7-3-14(21,10-20)4-8-18/h2,5-6,9,20-21H,3-4,7-8,10H2,1H3
• InChIKey: ZCIXWTRDKYVOON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-[2-methyl-6-(pyrazol-1-yl)pyrimidin-4-yl]piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.806561
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7271117
• LogD (pH = 7.4): 0.38200352
• Log P: 0.45874214
• 摩尔折射率: 80.6702 cm^3
• 极化性: 29.449856 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.24
• LOG S: -2.83
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 3