4-[1-butyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-2,6-dimethylpyrimidine

• ChemBase编号: 402753
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(nc(nn1CCCC)CCOC)c1nc(nc(c1)C)C
• Canonical SMILES: CCCCn1nc(nc1c1cc(C)nc(n1)C)CCOC
• InChI: InChI=1S/C15H23N5O/c1-5-6-8-20-15(18-14(19-20)7-9-21-4)13-10-11(2)16-12(3)17-13/h10H,5-9H2,1-4H3
• InChIKey: IIWCIIXHFJGQJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-butyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-2,6-dimethylpyrimidine
• IUPAC传统名: 4-[2-butyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2,6-dimethylpyrimidine
• 别名: 4-[1-butyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-2,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.634771
• LogD (pH = 7.4): 2.6352463
• Log P: 2.6352522
• 摩尔折射率: 104.3961 cm^3
• 极化性: 31.697695 Å^3
• 极化表面积: 65.72 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: 0
• Log P: 2.76
• LOG S: -3.67
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 7