N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-(methylamino)pyridine-3-carboxamide

• ChemBase编号: 521999
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: n1oc(c(c1C)CCCNC(=O)c1cnc(NC)cc1)C
• Canonical SMILES: CNc1ccc(cn1)C(=O)NCCCc1c(C)noc1C
• InChI: InChI=1S/C15H20N4O2/c1-10-13(11(2)21-19-10)5-4-8-17-15(20)12-6-7-14(16-3)18-9-12/h6-7,9H,4-5,8H2,1-3H3,(H,16,18)(H,17,20)
• InChIKey: IDRQYKGQCFQOFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-(methylamino)pyridine-3-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-(methylamino)pyridine-3-carboxamide
• 别名: N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-6-(methylamino)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.64854
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9095504
• LogD (pH = 7.4): 1.0481911
• Log P: 1.0503052
• 摩尔折射率: 83.5353 cm^3
• 极化性: 29.897175 Å^3
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.3
• LOG S: -4.28
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 5