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

• ChemBase编号: 771987
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: c1(N2CCN(CC2)CCCc2ccncc2)nc(cnc1C)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)CCCc1ccncc1)C
• InChI: InChI=1S/C18H25N5/c1-15-14-20-16(2)18(21-15)23-12-10-22(11-13-23)9-3-4-17-5-7-19-8-6-17/h5-8,14H,3-4,9-13H2,1-2H3
• InChIKey: XJZJFKWFTWQQOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8902431
• LogD (pH = 7.4): 0.9980902
• Log P: 1.5902928
• 摩尔折射率: 93.5311 cm^3
• 极化性: 35.514862 Å^3
• 极化表面积: 45.15 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: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.13
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5