2,5-dimethyl-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pyrazine

• ChemBase编号: 480455
• 分子式: C15H20N4S
• 平均质量: 288.4111
• 单一同位素质量: 288.14086766
• SMILES: c1(N2CCN(Cc3cscc3)CC2)nc(cnc1C)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)Cc1ccsc1)C
• InChI: InChI=1S/C15H20N4S/c1-12-9-16-13(2)15(17-12)19-6-4-18(5-7-19)10-14-3-8-20-11-14/h3,8-9,11H,4-7,10H2,1-2H3
• InChIKey: QYLAZDRCOVPEIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pyrazine
• IUPAC传统名: 2,5-dimethyl-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pyrazine
• 别名: 2,5-dimethyl-3-[4-(3-thienylmethyl)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): 0.118401006
• LogD (pH = 7.4): 1.6284647
• Log P: 1.8551773
• 摩尔折射率: 83.4378 cm^3
• 极化性: 31.450768 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: 2.41
• LOG S: -2.35
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3