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

• ChemBase编号: 681200
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(N2CCN(Cc3cc(C(=O)OC)c(cc3)O)CC2)nc(cnc1C)C
• Canonical SMILES: COC(=O)c1cc(ccc1O)CN1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C19H24N4O3/c1-13-11-20-14(2)18(21-13)23-8-6-22(7-9-23)12-15-4-5-17(24)16(10-15)19(25)26-3/h4-5,10-11,24H,6-9,12H2,1-3H3
• InChIKey: SQBUMVQBTOERHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.677519
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2415358
• LogD (pH = 7.4): 2.3504384
• Log P: 2.424647
• 摩尔折射率: 100.3382 cm^3
• 极化性: 37.838757 Å^3
• 极化表面积: 78.79 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: 6
• 质子供体: 1
• Log P: 2.74
• LOG S: -2.55
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5