4-cyclobutyl-2-(3-ethylpiperazin-1-yl)-6-methylpyrimidine

• ChemBase编号: 569864
• 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)N1CC(NCC1)CC
• Canonical SMILES: CCC1NCCN(C1)c1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C15H24N4/c1-3-13-10-19(8-7-16-13)15-17-11(2)9-14(18-15)12-5-4-6-12/h9,12-13,16H,3-8,10H2,1-2H3
• InChIKey: PJIIPLGQUYQKDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutyl-2-(3-ethylpiperazin-1-yl)-6-methylpyrimidine
• IUPAC传统名: 4-cyclobutyl-2-(3-ethylpiperazin-1-yl)-6-methylpyrimidine
• 别名: 4-cyclobutyl-2-(3-ethylpiperazin-1-yl)-6-methylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29730695
• LogD (pH = 7.4): 1.1971915
• Log P: 2.7268395
• 摩尔折射率: 77.9783 cm^3
• 极化性: 29.84761 Å^3
• 极化表面积: 41.05 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: 1
• Log P: 3.36
• LOG S: -2.96
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 3