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

• ChemBase编号: 574066
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: n1c(onc1CNC(=O)c1cnc(N(CC)CC)cc1)C(C)C
• Canonical SMILES: CCN(c1ccc(cn1)C(=O)NCc1noc(n1)C(C)C)CC
• InChI: InChI=1S/C16H23N5O2/c1-5-21(6-2)14-8-7-12(9-17-14)15(22)18-10-13-19-16(11(3)4)23-20-13/h7-9,11H,5-6,10H2,1-4H3,(H,18,22)
• InChIKey: CWVNLEDUXJDKIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.194684
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6000364
• LogD (pH = 7.4): 2.6900506
• Log P: 2.6913345
• 摩尔折射率: 90.497 cm^3
• 极化性: 32.793903 Å^3
• 极化表面积: 84.15 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: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -4.33
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3