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

• ChemBase编号: 833153
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: n1c(onc1CNC(=O)c1cnc(NCCN(C)C)cc1)C(C)C
• Canonical SMILES: CN(CCNc1ccc(cn1)C(=O)NCc1noc(n1)C(C)C)C
• InChI: InChI=1S/C16H24N6O2/c1-11(2)16-20-14(21-24-16)10-19-15(23)12-5-6-13(18-9-12)17-7-8-22(3)4/h5-6,9,11H,7-8,10H2,1-4H3,(H,17,18)(H,19,23)
• InChIKey: AKXNUPCUOSLGEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2174225
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7768104
• LogD (pH = 7.4): -0.032310214
• Log P: 1.3468423
• 摩尔折射率: 94.7841 cm^3
• 极化性: 34.323944 Å^3
• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.65
• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 8