5-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidin-4-ol

• ChemBase编号: 579811
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: C(=O)(N1C(c2noc(c2)C)CCCC1)c1c(nc(nc1)c1cnccc1)O
• Canonical SMILES: Cc1onc(c1)C1CCCCN1C(=O)c1cnc(nc1O)c1cccnc1
• InChI: InChI=1S/C19H19N5O3/c1-12-9-15(23-27-12)16-6-2-3-8-24(16)19(26)14-11-21-17(22-18(14)25)13-5-4-7-20-10-13/h4-5,7,9-11,16H,2-3,6,8H2,1H3,(H,21,22,25)
• InChIKey: LTPPXXKSVWWKFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidin-4-ol
• IUPAC传统名: 5-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidin-4-ol
• 别名: 5-{[2-(5-methylisoxazol-3-yl)piperidin-1-yl]carbonyl}-2-pyridin-3-ylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.734394
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8767982
• LogD (pH = 7.4): 2.884476
• Log P: 2.884774
• 摩尔折射率: 109.7121 cm^3
• 极化性: 37.22083 Å^3
• 极化表面积: 105.24 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: 7
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.47
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 3