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

• ChemBase编号: 723762
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c(=O)[nH]c(nc1C)C)Cc1nc(nn1Cc1ccccc1)C1COCC1
• Canonical SMILES: Cc1nc(C)[nH]c(=O)c1Cc1nc(nn1Cc1ccccc1)C1COCC1
• InChI: InChI=1S/C20H23N5O2/c1-13-17(20(26)22-14(2)21-13)10-18-23-19(16-8-9-27-12-16)24-25(18)11-15-6-4-3-5-7-15/h3-7,16H,8-12H2,1-2H3,(H,21,22,26)
• InChIKey: LKYQTNOMITYEHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.220076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7771797
• LogD (pH = 7.4): 1.7713437
• Log P: 1.7773017
• 摩尔折射率: 114.9575 cm^3
• 极化性: 38.72366 Å^3
• 极化表面积: 81.4 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: 1.38
• LOG S: -3.04
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5