5-[2-(2-methoxyethyl)piperidine-1-carbonyl]-2-(pyridin-2-yl)pyrimidin-4-ol

• ChemBase编号: 588344
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: C(=O)(c1c(nc(nc1)c1ncccc1)O)N1C(CCOC)CCCC1
• Canonical SMILES: COCCC1CCCCN1C(=O)c1cnc(nc1O)c1ccccn1
• InChI: InChI=1S/C18H22N4O3/c1-25-11-8-13-6-3-5-10-22(13)18(24)14-12-20-16(21-17(14)23)15-7-2-4-9-19-15/h2,4,7,9,12-13H,3,5-6,8,10-11H2,1H3,(H,20,21,23)
• InChIKey: NPHSOYKOERMFQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2-methoxyethyl)piperidine-1-carbonyl]-2-(pyridin-2-yl)pyrimidin-4-ol
• IUPAC传统名: 5-[2-(2-methoxyethyl)piperidine-1-carbonyl]-2-(pyridin-2-yl)pyrimidin-4-ol
• 别名: 5-{[2-(2-methoxyethyl)piperidin-1-yl]carbonyl}-2-pyridin-2-ylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.610113
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6071563
• LogD (pH = 7.4): 2.6069314
• Log P: 2.6071918
• 摩尔折射率: 104.4918 cm^3
• 极化性: 36.08362 Å^3
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.05
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 5