5-[1-butyl-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]-N-methylpyrimidin-2-amine

• ChemBase编号: 717266
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: n1c(n(nc1C1COCC1)CCCC)c1cnc(nc1)NC
• Canonical SMILES: CCCCn1nc(nc1c1cnc(nc1)NC)C1COCC1
• InChI: InChI=1S/C15H22N6O/c1-3-4-6-21-14(12-8-17-15(16-2)18-9-12)19-13(20-21)11-5-7-22-10-11/h8-9,11H,3-7,10H2,1-2H3,(H,16,17,18)
• InChIKey: FYEAPJXCCUUSPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-butyl-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]-N-methylpyrimidin-2-amine
• IUPAC传统名: 5-[2-butyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-N-methylpyrimidin-2-amine
• 别名: 5-[1-butyl-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]-N-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.098957
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7394812
• LogD (pH = 7.4): 1.7397245
• Log P: 1.7397276
• 摩尔折射率: 108.5349 cm^3
• 极化性: 32.263832 Å^3
• 极化表面积: 77.75 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: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.43
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 6