N-[(3R,4R)-3-hydroxy-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 825944
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: c1(c2c(onc2C)ncn1)N1C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C17H18N6O3/c1-10-14-15(19-9-20-17(14)26-22-10)23-7-5-11(13(24)8-23)21-16(25)12-4-2-3-6-18-12/h2-4,6,9,11,13,24H,5,7-8H2,1H3,(H,21,25)/t11-,13-/m1/s1
• InChIKey: LJWGMWVXKZSIOR-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-4-yl]pyridine-2-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxy-1-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.065913
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.0070387125
• LogD (pH = 7.4): -0.0034713633
• Log P: -0.0034255963
• 摩尔折射率: 93.8425 cm^3
• 极化性: 35.000267 Å^3
• 极化表面积: 117.27 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: 2
• Log P: -1.35
• LOG S: -1.94
• 极化表面积: 117.27 Å^2
• 可自由旋转的化学键: 3