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

• ChemBase编号: 351334
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n1(c(=O)nc(cc1C)C)Cc1n(ncn1)CCc1ccccc1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)Cc1ncnn1CCc1ccccc1
• InChI: InChI=1S/C17H19N5O/c1-13-10-14(2)21(17(23)20-13)11-16-18-12-19-22(16)9-8-15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3
• InChIKey: RXBXJODQYXMGLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5870942
• LogD (pH = 7.4): 1.5875262
• Log P: 1.5875317
• 摩尔折射率: 101.6558 cm^3
• 极化性: 33.230022 Å^3
• 极化表面积: 63.38 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: 4
• 质子供体: 0
• Log P: 1.26
• LOG S: -2.53
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 5