3-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]-2,5-dimethylpyrazine

• ChemBase编号: 706911
• 分子式: C14H20N6
• 平均质量: 272.3488
• 单一同位素质量: 272.17494467
• SMILES: c1(N2CCN(Cc3ncc[nH]3)CC2)nc(cnc1C)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)Cc1[nH]ccn1)C
• InChI: InChI=1S/C14H20N6/c1-11-9-17-12(2)14(18-11)20-7-5-19(6-8-20)10-13-15-3-4-16-13/h3-4,9H,5-8,10H2,1-2H3,(H,15,16)
• InChIKey: MKOMFBHJRUNEDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]-2,5-dimethylpyrazine
• IUPAC传统名: 3-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]-2,5-dimethylpyrazine
• 别名: 3-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]-2,5-dimethylpyrazine

理论计算性质

JChem

• Acid pKa: 12.618451
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.72646487
• LogD (pH = 7.4): -0.0026678366
• Log P: 0.029431814
• 摩尔折射率: 78.6138 cm^3
• 极化性: 29.619114 Å^3
• 极化表面积: 60.94 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: 1
• Log P: 1.0
• LOG S: -1.03
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3