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

• ChemBase编号: 510722
• 分子式: C13H12N6O2
• 平均质量: 284.27338
• 单一同位素质量: 284.10217365
• SMILES: [nH]1c(=O)n(cc(c1=O)C)Cc1nc(n[nH]1)c1cnccc1
• Canonical SMILES: O=c1[nH]c(=O)n(cc1C)Cc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C13H12N6O2/c1-8-6-19(13(21)16-12(8)20)7-10-15-11(18-17-10)9-3-2-4-14-5-9/h2-6H,7H2,1H3,(H,15,17,18)(H,16,20,21)
• InChIKey: QIXZSAJRSTUXMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.760633
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6727891
• LogD (pH = 7.4): 0.66174406
• Log P: 0.67987055
• 摩尔折射率: 85.2784 cm^3
• 极化性: 28.177357 Å^3
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.63
• LOG S: -2.05
• 极化表面积: 109.32 Å^2
• 可自由旋转的化学键: 3