2-(pyridin-3-yl)-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 682553
• 分子式: C18H19N7O2
• 平均质量: 365.38916
• 单一同位素质量: 365.16002288
• SMILES: c1(nc(on1)CNC(=O)C(N1CCCC1)c1cnccc1)c1ncccn1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C18H19N7O2/c26-18(15(25-9-1-2-10-25)13-5-3-6-19-11-13)22-12-14-23-17(24-27-14)16-20-7-4-8-21-16/h3-8,11,15H,1-2,9-10,12H2,(H,22,26)
• InChIKey: WBQQKGIOASBPCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: 2-(pyridin-3-yl)-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2-(pyrrolidin-1-yl)acetamide
• 别名: 2-(3-pyridinyl)-N-{[3-(2-pyrimidinyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.043272
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.20558028
• LogD (pH = 7.4): 0.94905454
• Log P: 1.0299101
• 摩尔折射率: 119.4396 cm^3
• 极化性: 36.913055 Å^3
• 极化表面积: 109.93 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: 0.49
• LOG S: -0.98
• 极化表面积: 109.93 Å^2
• 可自由旋转的化学键: 6