6-(2-methylpropyl)-4-[3-phenyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyrimidin-2-one

• ChemBase编号: 314035
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c1(n(nc(n1)c1ccccc1)c1ncccc1)c1nc(=O)[nH]c(c1)CC(C)C
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)c1nc(nn1c1ccccn1)c1ccccc1)C
• InChI: InChI=1S/C21H20N6O/c1-14(2)12-16-13-17(24-21(28)23-16)20-25-19(15-8-4-3-5-9-15)26-27(20)18-10-6-7-11-22-18/h3-11,13-14H,12H2,1-2H3,(H,23,24,28)
• InChIKey: IIOZAFHPGMVROA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methylpropyl)-4-[3-phenyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4-(2-methylpropyl)-6-[5-phenyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]-3H-pyrimidin-2-one
• 别名: 6-isobutyl-4-(3-phenyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.139335
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.509182
• LogD (pH = 7.4): 4.50849
• Log P: 4.509213
• 摩尔折射率: 119.8947 cm^3
• 极化性: 40.923897 Å^3
• 极化表面积: 85.06 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: 3.01
• LOG S: -4.49
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5