5-[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl]-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 331104
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c1(c(=O)[nH]c(nc1C)C)Cc1nc(n[nH]1)Cc1ccccc1
• Canonical SMILES: Cc1nc(C)[nH]c(=O)c1Cc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C16H17N5O/c1-10-13(16(22)18-11(2)17-10)9-15-19-14(20-21-15)8-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,17,18,22)(H,19,20,21)
• InChIKey: UCNCXGQXVSLWAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl]-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[(5-benzyl-2H-1,2,4-triazol-3-yl)methyl]-2,6-dimethyl-3H-pyrimidin-4-one
• 别名: 5-[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl]-2,6-dimethylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 7.306433
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7854329
• LogD (pH = 7.4): 1.4534515
• Log P: 1.7920387
• 摩尔折射率: 85.8551 cm^3
• 极化性: 31.466125 Å^3
• 极化表面积: 83.03 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: 4
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.33
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 4