6-(cyclobutylamino)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 838911
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n1c(onc1CNC(=O)c1cnc(NC2CCC2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)NC1CCC1)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C16H21N5O2/c1-10(2)16-20-14(21-23-16)9-18-15(22)11-6-7-13(17-8-11)19-12-4-3-5-12/h6-8,10,12H,3-5,9H2,1-2H3,(H,17,19)(H,18,22)
• InChIKey: GCOIMOUDYIAUFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclobutylamino)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 6-(cyclobutylamino)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]pyridine-3-carboxamide
• 别名: 6-(cyclobutylamino)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.214031
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0778797
• LogD (pH = 7.4): 2.2001798
• Log P: 2.201998
• 摩尔折射率: 88.5772 cm^3
• 极化性: 32.077766 Å^3
• 极化表面积: 92.94 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: 5
• 质子供体: 2
• Log P: 2.06
• LOG S: -4.61
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 5