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

• ChemBase编号: 687757
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: n1(c(nc(n1)c1ccccc1)Cn1c(=O)[nH]c(=O)c(c1)C)c1ncccc1C
• Canonical SMILES: Cc1cn(Cc2nc(nn2c2ncccc2C)c2ccccc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C20H18N6O2/c1-13-7-6-10-21-18(13)26-16(12-25-11-14(2)19(27)23-20(25)28)22-17(24-26)15-8-4-3-5-9-15/h3-11H,12H2,1-2H3,(H,23,27,28)
• InChIKey: ZAORZEGANOZBNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.003767
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4931016
• LogD (pH = 7.4): 3.4921432
• Log P: 3.4932153
• 摩尔折射率: 115.3074 cm^3
• 极化性: 39.49388 Å^3
• 极化表面积: 93.01 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: 1
• Log P: 1.83
• LOG S: -3.49
• 极化表面积: 98.46 Å^2
• 可自由旋转的化学键: 4