6-[3-(2-phenylethyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 783772
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: c1(n(nc(n1)CCc1ccccc1)c1ncccc1)c1cc(=O)[nH]c(=O)[nH]1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)c1nc(nn1c1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C19H16N6O2/c26-17-12-14(21-19(27)23-17)18-22-15(10-9-13-6-2-1-3-7-13)24-25(18)16-8-4-5-11-20-16/h1-8,11-12H,9-10H2,(H2,21,23,26,27)
• InChIKey: FVAKBFJXRYJAQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(2-phenylethyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[5-(2-phenylethyl)-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-[3-(2-phenylethyl)-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.462819
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2685533
• LogD (pH = 7.4): 2.2649164
• Log P: 2.2686262
• 摩尔折射率: 100.7693 cm^3
• 极化性: 36.985424 Å^3
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.48
• 极化表面积: 109.32 Å^2
• 可自由旋转的化学键: 5