2-{1-butyl-5-[6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidin-5-yl]-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 409772
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: c1(c2c(=O)[nH]c(nc2)C(C)C)nc(nn1CCCC)CC(=O)N
• Canonical SMILES: CCCCn1nc(nc1c1cnc([nH]c1=O)C(C)C)CC(=O)N
• InChI: InChI=1S/C15H22N6O2/c1-4-5-6-21-14(18-12(20-21)7-11(16)22)10-8-17-13(9(2)3)19-15(10)23/h8-9H,4-7H2,1-3H3,(H2,16,22)(H,17,19,23)
• InChIKey: YEPIJDUFMMJRDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-butyl-5-[6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidin-5-yl]-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-[1-butyl-5-(2-isopropyl-4-oxo-3H-pyrimidin-5-yl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[1-butyl-5-(2-isopropyl-6-oxo-1,6-dihydropyrimidin-5-yl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 9.007319
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6835569
• LogD (pH = 7.4): 1.6740084
• Log P: 1.6836818
• 摩尔折射率: 97.2222 cm^3
• 极化性: 32.412743 Å^3
• 极化表面积: 115.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.13
• LOG S: -2.94
• 极化表面积: 119.55 Å^2
• 可自由旋转的化学键: 7