1-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 492309
• 分子式: C13H12N6O2
• 平均质量: 284.27338
• 单一同位素质量: 284.10217365
• SMILES: [nH]1c(=O)n(ccc1=O)CCc1nc(n[nH]1)c1cnccc1
• Canonical SMILES: O=c1ccn(c(=O)[nH]1)CCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C13H12N6O2/c20-11-4-7-19(13(21)16-11)6-3-10-15-12(18-17-10)9-2-1-5-14-8-9/h1-2,4-5,7-8H,3,6H2,(H,15,17,18)(H,16,20,21)
• InChIKey: GYHBRCKCZAZYCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}-3H-pyrimidine-2,4-dione
• 别名: 1-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 7.976968
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.51374507
• LogD (pH = 7.4): 0.42262265
• Log P: 0.52196205
• 摩尔折射率: 85.6207 cm^3
• 极化性: 28.178213 Å^3
• 极化表面积: 103.87 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: 5
• 质子供体: 2
• Log P: -1.03
• LOG S: -1.71
• 极化表面积: 109.32 Å^2
• 可自由旋转的化学键: 4