2,5-dimethyl-3-{4-[(5-methylthiophen-2-yl)methyl]piperazin-1-yl}pyrazine

• ChemBase编号: 631119
• 分子式: C16H22N4S
• 平均质量: 302.43768
• 单一同位素质量: 302.15651772
• SMILES: c1(N2CCN(Cc3sc(cc3)C)CC2)nc(cnc1C)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)Cc1ccc(s1)C)C
• InChI: InChI=1S/C16H22N4S/c1-12-10-17-14(3)16(18-12)20-8-6-19(7-9-20)11-15-5-4-13(2)21-15/h4-5,10H,6-9,11H2,1-3H3
• InChIKey: BUZNSRWCCHNIJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-{4-[(5-methylthiophen-2-yl)methyl]piperazin-1-yl}pyrazine
• IUPAC传统名: 2,5-dimethyl-3-{4-[(5-methylthiophen-2-yl)methyl]piperazin-1-yl}pyrazine
• 别名: 2,5-dimethyl-3-{4-[(5-methyl-2-thienyl)methyl]piperazin-1-yl}pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.47145745
• LogD (pH = 7.4): 2.1709876
• Log P: 2.6334774
• 摩尔折射率: 88.2782 cm^3
• 极化性: 33.214054 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: 2.87
• LOG S: -2.85
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3