6-{1-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-3-yl}pyrimidin-4-ol

• ChemBase编号: 711819
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n1c(N2CC(c3cc(ncn3)O)CCC2)cc(nc1c1cnccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1cccnc1)N1CCCC(C1)c1ncnc(c1)O
• InChI: InChI=1S/C19H20N6O/c1-13-8-17(24-19(23-13)14-4-2-6-20-10-14)25-7-3-5-15(11-25)16-9-18(26)22-12-21-16/h2,4,6,8-10,12,15H,3,5,7,11H2,1H3,(H,21,22,26)
• InChIKey: FSZZULKSCBSPRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-3-yl}pyrimidin-4-ol
• IUPAC传统名: 6-{1-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-3-yl}pyrimidin-4-ol
• 别名: 6-[1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-3-yl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.39726
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.627865
• LogD (pH = 7.4): 3.0813508
• Log P: 3.0917125
• 摩尔折射率: 110.5025 cm^3
• 极化性: 37.629303 Å^3
• 极化表面积: 87.92 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: 6
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.08
• 极化表面积: 87.92 Å^2
• 可自由旋转的化学键: 3