4-[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]-6-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 403135
• 分子式: C13H18N6O
• 平均质量: 274.32162
• 单一同位素质量: 274.15420923
• SMILES: n1c([nH]nc1C1COCC1)c1nc(nc(c1)C(C)C)N
• Canonical SMILES: Nc1nc(cc(n1)c1[nH]nc(n1)C1COCC1)C(C)C
• InChI: InChI=1S/C13H18N6O/c1-7(2)9-5-10(16-13(14)15-9)12-17-11(18-19-12)8-3-4-20-6-8/h5,7-8H,3-4,6H2,1-2H3,(H2,14,15,16)(H,17,18,19)
• InChIKey: DAQGYBJMCYTLAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]-6-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: 4-isopropyl-6-[5-(oxolan-3-yl)-2H-1,2,4-triazol-3-yl]pyrimidin-2-amine
• 别名: 4-isopropyl-6-[3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 8.090335
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8735261
• LogD (pH = 7.4): 1.7988752
• Log P: 1.8770553
• 摩尔折射率: 87.3728 cm^3
• 极化性: 28.599955 Å^3
• 极化表面积: 102.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.52
• LOG S: -2.5
• 极化表面积: 102.6 Å^2
• 可自由旋转的化学键: 3