4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2,6-dimethoxypyrimidine

• ChemBase编号: 651076
• 分子式: C11H13N5O2
• 平均质量: 247.25322
• 单一同位素质量: 247.10692468
• SMILES: n1c([nH]nc1C1CC1)c1nc(nc(c1)OC)OC
• Canonical SMILES: COc1nc(OC)nc(c1)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C11H13N5O2/c1-17-8-5-7(12-11(13-8)18-2)10-14-9(15-16-10)6-3-4-6/h5-6H,3-4H2,1-2H3,(H,14,15,16)
• InChIKey: SHXTWQUZTYDNOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2,6-dimethoxypyrimidine
• IUPAC传统名: 4-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)-2,6-dimethoxypyrimidine
• 别名: 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2,6-dimethoxypyrimidine

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.1899767
• LogD (pH = 7.4): 2.1260948
• Log P: 2.1908605
• 摩尔折射率: 75.5229 cm^3
• 极化性: 24.561253 Å^3
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.179242
• 质子受体: 6

Provided by Chembridge

• 质子供体: 1
• Log P: 1.92
• LOG S: -2.64
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6