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

• ChemBase编号: 758686
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(N2CCN(Cc3c(occ3)C)CC2)nc(cnc1C)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)Cc1ccoc1C)C
• InChI: InChI=1S/C16H22N4O/c1-12-10-17-13(2)16(18-12)20-7-5-19(6-8-20)11-15-4-9-21-14(15)3/h4,9-10H,5-8,11H2,1-3H3
• InChIKey: HZCGZKDODDDMCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-{4-[(2-methylfuran-3-yl)methyl]piperazin-1-yl}pyrazine
• IUPAC传统名: 2,5-dimethyl-3-{4-[(2-methylfuran-3-yl)methyl]piperazin-1-yl}pyrazine
• 别名: 2,5-dimethyl-3-{4-[(2-methyl-3-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): -0.28513953
• LogD (pH = 7.4): 1.2030516
• Log P: 1.4145422
• 摩尔折射率: 83.9951 cm^3
• 极化性: 31.43103 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: 2.23
• LOG S: -2.18
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 3