N-methyl-3-(piperidine-1-carbonyl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrazine-2-carboxamide

• ChemBase编号: 742037
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1(c(C(=O)N(Cc2nc(on2)C(C)C)C)nccn1)C(=O)N1CCCCC1
• Canonical SMILES: CN(C(=O)c1nccnc1C(=O)N1CCCCC1)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C18H24N6O3/c1-12(2)16-21-13(22-27-16)11-23(3)17(25)14-15(20-8-7-19-14)18(26)24-9-5-4-6-10-24/h7-8,12H,4-6,9-11H2,1-3H3
• InChIKey: YZFHAKQBORWHMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(piperidine-1-carbonyl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrazine-2-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-3-(1-piperidinylcarbonyl)-2-pyrazinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.983192
• LogD (pH = 7.4): 0.983192
• Log P: 0.983192
• 摩尔折射率: 99.2673 cm^3
• 极化性: 36.64377 Å^3
• 极化表面积: 105.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.95
• LOG S: -2.41
• 极化表面积: 105.32 Å^2
• 可自由旋转的化学键: 5