2-methyl-4-[4-(oxan-4-yl)piperazin-1-yl]-6-propylpyrimidine

• ChemBase编号: 603247
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(nc(nc(c1)CCC)C)N1CCN(CC1)C1CCOCC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C17H28N4O/c1-3-4-15-13-17(19-14(2)18-15)21-9-7-20(8-10-21)16-5-11-22-12-6-16/h13,16H,3-12H2,1-2H3
• InChIKey: LYUYSHDIEKQINZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[4-(oxan-4-yl)piperazin-1-yl]-6-propylpyrimidine
• IUPAC传统名: 2-methyl-4-[4-(oxan-4-yl)piperazin-1-yl]-6-propylpyrimidine
• 别名: 2-methyl-4-propyl-6-[4-(tetrahydro-2H-pyran-4-yl)piperazin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.191099
• LogD (pH = 7.4): 1.4690919
• Log P: 2.3950107
• 摩尔折射率: 90.4338 cm^3
• 极化性: 34.219017 Å^3
• 极化表面积: 41.49 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: 0
• Log P: 1.24
• LOG S: -1.47
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4