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

• ChemBase编号: 749266
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(c(=O)[nH]c(nc1C)CC)Cc1nc(nn1CCCC)C
• Canonical SMILES: CCCCn1nc(nc1Cc1c(C)nc([nH]c1=O)CC)C
• InChI: InChI=1S/C15H23N5O/c1-5-7-8-20-14(17-11(4)19-20)9-12-10(3)16-13(6-2)18-15(12)21/h5-9H2,1-4H3,(H,16,18,21)
• InChIKey: GIAJBIPXEIBISN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1-butyl-3-methyl-1H-1,2,4-triazol-5-yl)methyl]-2-ethyl-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[(2-butyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-ethyl-6-methyl-3H-pyrimidin-4-one
• 别名: 5-[(1-butyl-3-methyl-1H-1,2,4-triazol-5-yl)methyl]-2-ethyl-6-methylpyrimidin-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): 1.9335468
• LogD (pH = 7.4): 1.9273396
• Log P: 1.9337105
• 摩尔折射率: 94.8497 cm^3
• 极化性: 31.00902 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: 1.94
• LOG S: -2.97
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6