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

• ChemBase编号: 493832
• 分子式: C21H30N6
• 平均质量: 366.5031
• 单一同位素质量: 366.25319499
• SMILES: c1(N2CCN(Cc3cnc(nc3)C3CCCCC3)CC2)nc(cnc1C)C
• Canonical SMILES: Cc1ncc(nc1N1CCN(CC1)Cc1cnc(nc1)C1CCCCC1)C
• InChI: InChI=1S/C21H30N6/c1-16-12-22-17(2)21(25-16)27-10-8-26(9-11-27)15-18-13-23-20(24-14-18)19-6-4-3-5-7-19/h12-14,19H,3-11,15H2,1-2H3
• InChIKey: WQRNHRIDFALVGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(2-cyclohexylpyrimidin-5-yl)methyl]piperazin-1-yl}-2,5-dimethylpyrazine
• IUPAC传统名: 3-{4-[(2-cyclohexylpyrimidin-5-yl)methyl]piperazin-1-yl}-2,5-dimethylpyrazine
• 别名: 2-cyclohexyl-5-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8591552
• LogD (pH = 7.4): 2.8012412
• Log P: 2.846521
• 摩尔折射率: 108.8229 cm^3
• 极化性: 41.255764 Å^3
• 极化表面积: 58.04 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: 5
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.02
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4