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

• ChemBase编号: 583593
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: n1c(n(nc1C1CCOCC1)Cc1ccccc1)Cn1c(=O)[nH]c(=O)c(c1)C
• Canonical SMILES: Cc1cn(Cc2nc(nn2Cc2ccccc2)C2CCOCC2)c(=O)[nH]c1=O
• InChI: InChI=1S/C20H23N5O3/c1-14-11-24(20(27)22-19(14)26)13-17-21-18(16-7-9-28-10-8-16)23-25(17)12-15-5-3-2-4-6-15/h2-6,11,16H,7-10,12-13H2,1H3,(H,22,26,27)
• InChIKey: UUJHJAIHTFQONC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.003789
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.135739
• LogD (pH = 7.4): 2.1349044
• Log P: 2.135978
• 摩尔折射率: 115.2279 cm^3
• 极化性: 39.23183 Å^3
• 极化表面积: 89.35 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: 1
• Log P: 1.12
• LOG S: -2.94
• 极化表面积: 94.8 Å^2
• 可自由旋转的化学键: 5