5-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-N,N-dimethylpyridin-2-amine

• ChemBase编号: 724102
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: c1(N2CCN(Cc3cnc(N(C)C)cc3)CC2)nc(cnc1C)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)Cc1ccc(nc1)N(C)C)C
• InChI: InChI=1S/C18H26N6/c1-14-11-19-15(2)18(21-14)24-9-7-23(8-10-24)13-16-5-6-17(20-12-16)22(3)4/h5-6,11-12H,7-10,13H2,1-4H3
• InChIKey: CNKBFHXRBZVCCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 5-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-N,N-dimethylpyridin-2-amine
• 别名: 5-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-N,N-dimethylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.065102726
• LogD (pH = 7.4): 1.4238309
• Log P: 1.5595644
• 摩尔折射率: 98.9172 cm^3
• 极化性: 36.7254 Å^3
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.21
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 4