6-[1-(5-hydroxypyrazine-2-carbonyl)piperidin-4-yl]-2-methylpyrimidin-4-ol

• ChemBase编号: 771790
• 分子式: C15H17N5O3
• 平均质量: 315.32718
• 单一同位素质量: 315.13313943
• SMILES: C(=O)(c1ncc(nc1)O)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1ncc(nc1)C(=O)N1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C15H17N5O3/c1-9-18-11(6-13(21)19-9)10-2-4-20(5-3-10)15(23)12-7-17-14(22)8-16-12/h6-8,10H,2-5H2,1H3,(H,17,22)(H,18,19,21)
• InChIKey: FDOGJUGOHCQIFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(5-hydroxypyrazine-2-carbonyl)piperidin-4-yl]-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-[1-(5-hydroxypyrazine-2-carbonyl)piperidin-4-yl]-2-methylpyrimidin-4-ol
• 别名: 6-{1-[(5-hydroxy-2-pyrazinyl)carbonyl]-4-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• 极化表面积: 112.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.694016
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.83573157
• LogD (pH = 7.4): 0.8336284
• Log P: 0.8357703
• 摩尔折射率: 82.5092 cm^3
• 极化性: 30.736328 Å^3

Provided by Chembridge

• 极化表面积: 112.33 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 7
• 质子供体: 2
• Log P: -1.99
• LOG S: -1.11