2-[4-(4-cyclobutyl-6-methylpyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase编号: 700836
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(nc(cc(n1)C)C1CCC1)N1CCN(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CN1CCN(CC1)c1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C15H23N5O/c1-11-9-13(12-3-2-4-12)18-15(17-11)20-7-5-19(6-8-20)10-14(16)21/h9,12H,2-8,10H2,1H3,(H2,16,21)
• InChIKey: PXRBFGWMQKJOFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-cyclobutyl-6-methylpyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC传统名: 2-[4-(4-cyclobutyl-6-methylpyrimidin-2-yl)piperazin-1-yl]acetamide
• 别名: 2-[4-(4-cyclobutyl-6-methylpyrimidin-2-yl)piperazin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.318134
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40304992
• LogD (pH = 7.4): 0.8325493
• Log P: 0.84183085
• 摩尔折射率: 82.237 cm^3
• 极化性: 31.065426 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -2.88
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4