5-oxo-1-(pyridin-4-ylmethyl)-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidine-3-carboxamide

• ChemBase编号: 831313
• 分子式: C18H17N7O3
• 平均质量: 379.37268
• 单一同位素质量: 379.13928744
• SMILES: c1(nc(on1)CNC(=O)C1CN(C(=O)C1)Cc1ccncc1)c1ncccn1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C18H17N7O3/c26-15-8-13(11-25(15)10-12-2-6-19-7-3-12)18(27)22-9-14-23-17(24-28-14)16-20-4-1-5-21-16/h1-7,13H,8-11H2,(H,22,27)
• InChIKey: BRJXNRBCDTWOPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-(pyridin-4-ylmethyl)-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidine-3-carboxamide
• IUPAC传统名: 5-oxo-1-(pyridin-4-ylmethyl)-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidine-3-carboxamide
• 别名: 5-oxo-1-(4-pyridinylmethyl)-N-{[3-(2-pyrimidinyl)-1,2,4-oxadiazol-5-yl]methyl}-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.278984
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.25179753
• LogD (pH = 7.4): -0.14293554
• Log P: -0.14129904
• 摩尔折射率: 119.3211 cm^3
• 极化性: 36.663216 Å^3
• 极化表面积: 127.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -1.62
• LOG S: -0.59
• 极化表面积: 127.0 Å^2
• 可自由旋转的化学键: 6