4-[4-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-6-methylpyrimidin-2-amine

• ChemBase编号: 385308
• 分子式: C15H21N7O
• 平均质量: 315.37354
• 单一同位素质量: 315.18075833
• SMILES: c1(oc(nn1)C1CCC1)N1CCN(c2nc(nc(c2)C)N)CC1
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCN(CC1)c1nnc(o1)C1CCC1
• InChI: InChI=1S/C15H21N7O/c1-10-9-12(18-14(16)17-10)21-5-7-22(8-6-21)15-20-19-13(23-15)11-3-2-4-11/h9,11H,2-8H2,1H3,(H2,16,17,18)
• InChIKey: JMYCNIFEICJFPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-[4-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-6-methylpyrimidin-2-amine
• 别名: 4-[4-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.018988
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.35318768
• LogD (pH = 7.4): 0.79425347
• Log P: 1.4848262
• 摩尔折射率: 90.0907 cm^3
• 极化性: 31.681383 Å^3
• 极化表面积: 97.2 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: 1
• Log P: 0.28
• LOG S: -2.96
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 3