5-(2-oxo-2-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 448619
• 分子式: C17H16N6O4
• 平均质量: 368.34674
• 单一同位素质量: 368.12330302
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)Cc2c(=O)[nH]c(=O)[nH]c2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccn1)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H16N6O4/c24-13(8-10-9-19-17(26)21-15(10)25)23-7-3-5-12(23)16-20-14(22-27-16)11-4-1-2-6-18-11/h1-2,4,6,9,12H,3,5,7-8H2,(H2,19,21,25,26)
• InChIKey: CUAFVNNWTMVSLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-oxo-2-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(2-oxo-2-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-(2-oxo-2-{2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinyl}ethyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.673476
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.36274752
• LogD (pH = 7.4): 0.3604888
• Log P: 0.36277643
• 摩尔折射率: 102.9326 cm^3
• 极化性: 35.29837 Å^3
• 极化表面积: 130.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.01
• LOG S: -3.19
• 极化表面积: 137.84 Å^2
• 可自由旋转的化学键: 4