N-[4-(furan-2-yl)butan-2-yl]-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-amine

• ChemBase编号: 422445
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: c1(ncnn1C)c1nc(ncc1)NC(CCc1occc1)C
• Canonical SMILES: CC(Nc1nccc(n1)c1ncnn1C)CCc1ccco1
• InChI: InChI=1S/C15H18N6O/c1-11(5-6-12-4-3-9-22-12)19-15-16-8-7-13(20-15)14-17-10-18-21(14)2/h3-4,7-11H,5-6H2,1-2H3,(H,16,19,20)
• InChIKey: DVQMMRWXHLWUGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(furan-2-yl)butan-2-yl]-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-amine
• IUPAC传统名: N-[4-(furan-2-yl)butan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-amine
• 别名: N-[3-(2-furyl)-1-methylpropyl]-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.015403
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.131294
• LogD (pH = 7.4): 2.1318705
• Log P: 2.131878
• 摩尔折射率: 106.6015 cm^3
• 极化性: 31.40602 Å^3
• 极化表面积: 81.66 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: 2.46
• LOG S: -3.48
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 6