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

• ChemBase编号: 507811
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(nc(nc(c1)O)C)C1CN(Cc2nc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(n1)CN1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C17H22N4O/c1-12-5-3-7-15(18-12)11-21-8-4-6-14(10-21)16-9-17(22)20-13(2)19-16/h3,5,7,9,14H,4,6,8,10-11H2,1-2H3,(H,19,20,22)
• InChIKey: INLBDESREJTKBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 86.3299 cm^3
• 极化性: 33.13493 Å^3
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.672243
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.68172413
• LogD (pH = 7.4): 2.2507205
• Log P: 2.5244124

Provided by Chembridge

• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 0.16
• LOG S: 0.53