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

• ChemBase编号: 460508
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: n1c(onc1CNC(=O)c1cnc(NCC(C)(C)C)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)NCC(C)(C)C)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C17H25N5O2/c1-11(2)16-21-14(22-24-16)9-19-15(23)12-6-7-13(18-8-12)20-10-17(3,4)5/h6-8,11H,9-10H2,1-5H3,(H,18,20)(H,19,23)
• InChIKey: YBEIVEHDYNABNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.218834
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8726616
• LogD (pH = 7.4): 3.00208
• Log P: 3.004022
• 摩尔折射率: 94.9073 cm^3
• 极化性: 34.628517 Å^3
• 极化表面积: 92.94 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: 2
• Log P: 3.01
• LOG S: -5.03
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 6