4-cyclobutyl-2-(4-ethylpiperazin-1-yl)-6-methylpyrimidine

• ChemBase编号: 341126
• 分子式: C15H24N4
• 平均质量: 260.37786
• 单一同位素质量: 260.20009679
• SMILES: c1(nc(cc(n1)C)C1CCC1)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)c1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C15H24N4/c1-3-18-7-9-19(10-8-18)15-16-12(2)11-14(17-15)13-5-4-6-13/h11,13H,3-10H2,1-2H3
• InChIKey: PMLBNBITDQZHRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutyl-2-(4-ethylpiperazin-1-yl)-6-methylpyrimidine
• IUPAC传统名: 4-cyclobutyl-2-(4-ethylpiperazin-1-yl)-6-methylpyrimidine
• 别名: 4-cyclobutyl-2-(4-ethylpiperazin-1-yl)-6-methylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.49330518
• LogD (pH = 7.4): 2.1502697
• Log P: 2.5275981
• 摩尔折射率: 79.0788 cm^3
• 极化性: 29.847616 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 3.34
• LOG S: -2.94
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3