4,5-dimethyl-6-{4-[3-(methylsulfanyl)propyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 688101
• 分子式: C14H24N4S
• 平均质量: 280.43216
• 单一同位素质量: 280.17216779
• SMILES: c1(c(c(ncn1)C)C)N1CCN(CC1)CCCSC
• Canonical SMILES: CSCCCN1CCN(CC1)c1ncnc(c1C)C
• InChI: InChI=1S/C14H24N4S/c1-12-13(2)15-11-16-14(12)18-8-6-17(7-9-18)5-4-10-19-3/h11H,4-10H2,1-3H3
• InChIKey: GXMOQYBOIYXUCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-6-{4-[3-(methylsulfanyl)propyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 4,5-dimethyl-6-{4-[3-(methylsulfanyl)propyl]piperazin-1-yl}pyrimidine
• 别名: 4,5-dimethyl-6-{4-[3-(methylthio)propyl]piperazin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.34141874
• LogD (pH = 7.4): 1.6588871
• Log P: 2.2523844
• 摩尔折射率: 84.9845 cm^3
• 极化性: 31.792849 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.03
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5