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

• ChemBase编号: 671421
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(c(=O)[nH]c(nc1C)CC)Cc1nc(nn1CCc1ccccc1)C
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)Cc1nc(nn1CCc1ccccc1)C
• InChI: InChI=1S/C19H23N5O/c1-4-17-20-13(2)16(19(25)22-17)12-18-21-14(3)23-24(18)11-10-15-8-6-5-7-9-15/h5-9H,4,10-12H2,1-3H3,(H,20,22,25)
• InChIKey: LCXIGONLPNRIRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.190747
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6704593
• LogD (pH = 7.4): 2.6642478
• Log P: 2.6706185
• 摩尔折射率: 110.3437 cm^3
• 极化性: 36.832253 Å^3
• 极化表面积: 72.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.83
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6