5-ethyl-4-methyl-6-{4-[2-(methylsulfanyl)ethyl]piperazin-1-yl}pyrimidin-2-amine

• ChemBase编号: 486284
• 分子式: C14H25N5S
• 平均质量: 295.4468
• 单一同位素质量: 295.18306683
• SMILES: c1(nc(nc(c1CC)C)N)N1CCN(CC1)CCSC
• Canonical SMILES: CSCCN1CCN(CC1)c1nc(N)nc(c1CC)C
• InChI: InChI=1S/C14H25N5S/c1-4-12-11(2)16-14(15)17-13(12)19-7-5-18(6-8-19)9-10-20-3/h4-10H2,1-3H3,(H2,15,16,17)
• InChIKey: YCSAQXYGKXNMAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4-methyl-6-{4-[2-(methylsulfanyl)ethyl]piperazin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-4-methyl-6-{4-[2-(methylsulfanyl)ethyl]piperazin-1-yl}pyrimidin-2-amine
• 别名: 5-ethyl-4-methyl-6-{4-[2-(methylthio)ethyl]piperazin-1-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.740059
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3801997
• LogD (pH = 7.4): 1.4982435
• Log P: 2.3309457
• 摩尔折射率: 89.5205 cm^3
• 极化性: 32.930733 Å^3
• 极化表面积: 58.28 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: 1
• Log P: 2.48
• LOG S: -1.89
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 5