N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

• ChemBase编号: 746792
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c12c(onc2C)nc(cc1C(=O)NCc1c(N2CC(O)CCC2)nccc1)C
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)c1cc(C)nc2c1c(C)no2
• InChI: InChI=1S/C20H23N5O3/c1-12-9-16(17-13(2)24-28-20(17)23-12)19(27)22-10-14-5-3-7-21-18(14)25-8-4-6-15(26)11-25/h3,5,7,9,15,26H,4,6,8,10-11H2,1-2H3,(H,22,27)
• InChIKey: FITZYUCQYFUPHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• IUPAC传统名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• 别名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-3,6-dimethylisoxazolo[5,4-b]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.85618
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.1484901
• LogD (pH = 7.4): 0.8052618
• Log P: 0.82828003
• 摩尔折射率: 105.4828 cm^3
• 极化性: 39.442455 Å^3
• 极化表面积: 104.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.25
• LOG S: -3.5
• 极化表面积: 104.38 Å^2
• 可自由旋转的化学键: 4