4-cyclobutyl-6-methyl-2-(4-propylpiperazin-1-yl)pyrimidine

• ChemBase编号: 578188
• 分子式: C16H26N4
• 平均质量: 274.40444
• 单一同位素质量: 274.21574685
• SMILES: c1(nc(cc(n1)C)C1CCC1)N1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCN(CC1)c1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C16H26N4/c1-3-7-19-8-10-20(11-9-19)16-17-13(2)12-15(18-16)14-5-4-6-14/h12,14H,3-11H2,1-2H3
• InChIKey: XLMNIYIUKPWNGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutyl-6-methyl-2-(4-propylpiperazin-1-yl)pyrimidine
• IUPAC传统名: 4-cyclobutyl-6-methyl-2-(4-propylpiperazin-1-yl)pyrimidine
• 别名: 4-cyclobutyl-6-methyl-2-(4-propylpiperazin-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7253237
• LogD (pH = 7.4): 2.4696205
• Log P: 3.0501206
• 摩尔折射率: 83.6028 cm^3
• 极化性: 31.690983 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 3.87
• LOG S: -3.5
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4