6-[1-(3-chloropyridin-2-yl)piperidin-3-yl]-2-methylpyrimidin-4-ol

• ChemBase编号: 606087
• 分子式: C15H17ClN4O
• 平均质量: 304.77468
• 单一同位素质量: 304.10908886
• SMILES: N1(c2ncccc2Cl)CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)c1ncccc1Cl
• InChI: InChI=1S/C15H17ClN4O/c1-10-18-13(8-14(21)19-10)11-4-3-7-20(9-11)15-12(16)5-2-6-17-15/h2,5-6,8,11H,3-4,7,9H2,1H3,(H,18,19,21)
• InChIKey: XONCSAOIQISUCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(3-chloropyridin-2-yl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-[1-(3-chloropyridin-2-yl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• 别名: 6-[1-(3-chloro-2-pyridinyl)-3-piperidinyl]-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.671283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5602388
• LogD (pH = 7.4): 3.6246684
• Log P: 3.6255605
• 摩尔折射率: 83.2648 cm^3
• 极化性: 31.058914 Å^3
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.87
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 2