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

• ChemBase编号: 427812
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: n1c(onc1CNC(=O)c1cnc(N2CC(=O)N(CC2)C)cc1)C(C)C
• Canonical SMILES: O=C1CN(CCN1C)c1ccc(cn1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C17H22N6O3/c1-11(2)17-20-13(21-26-17)9-19-16(25)12-4-5-14(18-8-12)23-7-6-22(3)15(24)10-23/h4-5,8,11H,6-7,9-10H2,1-3H3,(H,19,25)
• InChIKey: JQIQFJXKXHFMJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.17423
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9492214
• LogD (pH = 7.4): 1.0206854
• Log P: 1.0216811
• 摩尔折射率: 96.731 cm^3
• 极化性: 35.18717 Å^3
• 极化表面积: 104.46 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: 6
• 质子供体: 1
• Log P: -0.27
• LOG S: -2.89
• 极化表面积: 104.46 Å^2
• 可自由旋转的化学键: 5