N-[(3,5-dimethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-(methylamino)pyridine-4-carboxamide

• ChemBase编号: 432065
• 分子式: C13H18N4O2
• 平均质量: 262.30762
• 单一同位素质量: 262.14297584
• SMILES: N1=C(CC(O1)(CNC(=O)c1cc(ncc1)NC)C)C
• Canonical SMILES: CNc1nccc(c1)C(=O)NCC1(C)ON=C(C1)C
• InChI: InChI=1S/C13H18N4O2/c1-9-7-13(2,19-17-9)8-16-12(18)10-4-5-15-11(6-10)14-3/h4-6H,7-8H2,1-3H3,(H,14,15)(H,16,18)
• InChIKey: QRTUJLUDFPUFPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-(methylamino)pyridine-4-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-4H-1,2-oxazol-5-yl)methyl]-2-(methylamino)pyridine-4-carboxamide
• 别名: N-[(3,5-dimethyl-4,5-dihydroisoxazol-5-yl)methyl]-2-(methylamino)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.298291
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3969906
• LogD (pH = 7.4): 0.49657977
• Log P: 0.49800628
• 摩尔折射率: 73.362 cm^3
• 极化性: 27.015324 Å^3
• 极化表面积: 75.61 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: 4
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.33
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 4