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

• ChemBase编号: 831287
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: c1(oc(cc1C)C)CN1CCN(c2nccnc2)CC1
• Canonical SMILES: Cc1cc(c(o1)CN1CCN(CC1)c1cnccn1)C
• InChI: InChI=1S/C15H20N4O/c1-12-9-13(2)20-14(12)11-18-5-7-19(8-6-18)15-10-16-3-4-17-15/h3-4,9-10H,5-8,11H2,1-2H3
• InChIKey: MAHURWYJBQAICW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.26296398
• LogD (pH = 7.4): 1.3077813
• Log P: 1.5852244
• 摩尔折射率: 79.7308 cm^3
• 极化性: 29.665472 Å^3
• 极化表面积: 45.4 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: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -2.43
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 3