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

• ChemBase编号: 606735
• 分子式: C20H22N8O
• 平均质量: 390.44168
• 单一同位素质量: 390.19165736
• SMILES: c1(c2ncnn2CC)c(ncn1CCNc1[nH]c(=O)cc(n1)C)c1ccccc1
• Canonical SMILES: CCn1ncnc1c1n(CCNc2nc(C)cc(=O)[nH]2)cnc1c1ccccc1
• InChI: InChI=1S/C20H22N8O/c1-3-28-19(22-12-24-28)18-17(15-7-5-4-6-8-15)23-13-27(18)10-9-21-20-25-14(2)11-16(29)26-20/h4-8,11-13H,3,9-10H2,1-2H3,(H2,21,25,26,29)
• InChIKey: OEZGRXYMCISDPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.101458
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6162694
• LogD (pH = 7.4): 1.6687325
• Log P: 1.6771417
• 摩尔折射率: 133.2521 cm^3
• 极化性: 42.802753 Å^3
• 极化表面积: 102.02 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: 5
• 质子供体: 2
• Log P: 2.6
• LOG S: -4.27
• 极化表面积: 106.31 Å^2
• 可自由旋转的化学键: 7