4-{[5-(3,6-dimethylpyrazin-2-yl)-2-hydroxyphenyl]methyl}piperazine-1-carbaldehyde

• ChemBase编号: 398060
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(nc(cnc1C)C)c1cc(CN2CCN(C=O)CC2)c(cc1)O
• Canonical SMILES: O=CN1CCN(CC1)Cc1cc(ccc1O)c1nc(C)cnc1C
• InChI: InChI=1S/C18H22N4O2/c1-13-10-19-14(2)18(20-13)15-3-4-17(24)16(9-15)11-21-5-7-22(12-23)8-6-21/h3-4,9-10,12,24H,5-8,11H2,1-2H3
• InChIKey: DMHWPTMDKJWTHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(3,6-dimethylpyrazin-2-yl)-2-hydroxyphenyl]methyl}piperazine-1-carbaldehyde
• IUPAC传统名: 4-{[5-(3,6-dimethylpyrazin-2-yl)-2-hydroxyphenyl]methyl}piperazine-1-carbaldehyde
• 别名: 4-[5-(3,6-dimethyl-2-pyrazinyl)-2-hydroxybenzyl]-1-piperazinecarbaldehyde

理论计算性质

JChem

• Acid pKa: 8.338314
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3861966
• LogD (pH = 7.4): 0.10172215
• Log P: 0.15024911
• 摩尔折射率: 92.0458 cm^3
• 极化性: 36.670097 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -1.63
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3