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

• ChemBase编号: 596624
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1oc(c(c1C)CCCNC(=O)c1cnc(NC(C)C)cc1)C
• Canonical SMILES: CC(Nc1ccc(cn1)C(=O)NCCCc1c(C)noc1C)C
• InChI: InChI=1S/C17H24N4O2/c1-11(2)20-16-8-7-14(10-19-16)17(22)18-9-5-6-15-12(3)21-23-13(15)4/h7-8,10-11H,5-6,9H2,1-4H3,(H,18,22)(H,19,20)
• InChIKey: AQQUCENBAVSLSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.637882
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6990625
• LogD (pH = 7.4): 1.821855
• Log P: 1.8236883
• 摩尔折射率: 92.7027 cm^3
• 极化性: 33.567997 Å^3
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.13
• LOG S: -5.12
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 6