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

• ChemBase编号: 779734
• 分子式: C17H23N7O3
• 平均质量: 373.40962
• 单一同位素质量: 373.18623763
• SMILES: n1c(onc1CNC(=O)c1cnc(NCCN2C(=O)NCC2)cc1)C(C)C
• Canonical SMILES: O=C1NCCN1CCNc1ccc(cn1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C17H23N7O3/c1-11(2)16-22-14(23-27-16)10-21-15(25)12-3-4-13(20-9-12)18-5-7-24-8-6-19-17(24)26/h3-4,9,11H,5-8,10H2,1-2H3,(H,18,20)(H,19,26)(H,21,25)
• InChIKey: XDEQNINBLKEQGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.409254
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.32207736
• LogD (pH = 7.4): 0.44957992
• Log P: 0.45148858
• 摩尔折射率: 100.6597 cm^3
• 极化性: 36.347794 Å^3
• 极化表面积: 125.28 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: 3
• Log P: 0.71
• LOG S: -2.53
• 极化表面积: 125.28 Å^2
• 可自由旋转的化学键: 8