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

• ChemBase编号: 387775
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1oc(cc1CCC)CNC(=O)c1cnc(NC(C)(C)C)cc1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)NC(C)(C)C
• InChI: InChI=1S/C17H24N4O2/c1-5-6-13-9-14(23-21-13)11-19-16(22)12-7-8-15(18-10-12)20-17(2,3)4/h7-10H,5-6,11H2,1-4H3,(H,18,20)(H,19,22)
• InChIKey: QICYBDIXFPXZNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.290148
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1193275
• LogD (pH = 7.4): 2.2348707
• Log P: 2.2365794
• 摩尔折射率: 91.9406 cm^3
• 极化性: 33.64224 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: 3.14
• LOG S: -5.0
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 5