6-(cyclobutylamino)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 587120
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1oc(cc1CCC)CNC(=O)c1cnc(NC2CCC2)cc1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)NC1CCC1
• InChI: InChI=1S/C17H22N4O2/c1-2-4-14-9-15(23-21-14)11-19-17(22)12-7-8-16(18-10-12)20-13-5-3-6-13/h7-10,13H,2-6,11H2,1H3,(H,18,20)(H,19,22)
• InChIKey: JQXLEOFPJXLXHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.293903
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9701147
• LogD (pH = 7.4): 2.0909534
• Log P: 2.092753
• 摩尔折射率: 89.9472 cm^3
• 极化性: 32.92143 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: 2.82
• LOG S: -5.17
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 5