2-methyl-5-[1-(2-phenylethyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 714773
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: c1(nc(nn1CCc1ccccc1)c1ccncc1)c1c(=O)[nH]c(nc1)C
• Canonical SMILES: Cc1ncc(c(=O)[nH]1)c1nc(nn1CCc1ccccc1)c1ccncc1
• InChI: InChI=1S/C20H18N6O/c1-14-22-13-17(20(27)23-14)19-24-18(16-7-10-21-11-8-16)25-26(19)12-9-15-5-3-2-4-6-15/h2-8,10-11,13H,9,12H2,1H3,(H,22,23,27)
• InChIKey: NUBPTDRZGVHYRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.065749
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8027644
• LogD (pH = 7.4): 2.7955017
• Log P: 2.8039854
• 摩尔折射率: 123.9783 cm^3
• 极化性: 38.99834 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: 2.09
• LOG S: -3.6
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5