3,6-dimethyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

• ChemBase编号: 579871
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12c(onc2C)nc(cc1C(=O)NCC(N1CCCCC1)c1cnccc1)C
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)NCC(c1cccnc1)N1CCCCC1)C
• InChI: InChI=1S/C21H25N5O2/c1-14-11-17(19-15(2)25-28-21(19)24-14)20(27)23-13-18(16-7-6-8-22-12-16)26-9-4-3-5-10-26/h6-8,11-12,18H,3-5,9-10,13H2,1-2H3,(H,23,27)
• InChIKey: UWONXPILWGLUQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• IUPAC传统名: 3,6-dimethyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• 别名: 3,6-dimethyl-N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)isoxazolo[5,4-b]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.953918
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8809596
• LogD (pH = 7.4): 0.8179936
• Log P: 1.2790939
• 摩尔折射率: 107.0685 cm^3
• 极化性: 41.022045 Å^3
• 极化表面积: 84.15 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: 0.78
• LOG S: -1.33
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5