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

• ChemBase编号: 842016
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1c(onc1CNC(=O)c1cnc(NC2CCCCC2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)NC1CCCCC1)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C18H25N5O2/c1-12(2)18-22-16(23-25-18)11-20-17(24)13-8-9-15(19-10-13)21-14-6-4-3-5-7-14/h8-10,12,14H,3-7,11H2,1-2H3,(H,19,21)(H,20,24)
• InChIKey: LEDDEZRFRWMEMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclohexylamino)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 6-(cyclohexylamino)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]pyridine-3-carboxamide
• 别名: 6-(cyclohexylamino)-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): 2.9183578
• LogD (pH = 7.4): 3.0406582
• Log P: 3.0424764
• 摩尔折射率: 97.7792 cm^3
• 极化性: 35.744164 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: 3.18
• LOG S: -5.25
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 5