2-{[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]methyl}benzoic acid

• ChemBase编号: 860065
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1c(N2CCN(Cc3c(C(=O)O)cccc3)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCN(CC1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C17H21N5O2/c1-12-10-15(20-17(18)19-12)22-8-6-21(7-9-22)11-13-4-2-3-5-14(13)16(23)24/h2-5,10H,6-9,11H2,1H3,(H,23,24)(H2,18,19,20)
• InChIKey: QYWWBZITKXEMOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]methyl}benzoic acid
• 别名: 2-{[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2218266
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.1667142
• LogD (pH = 7.4): -0.7026157
• Log P: -0.60220546
• 摩尔折射率: 94.6212 cm^3
• 极化性: 34.5105 Å^3
• 极化表面积: 95.58 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: 2
• Log P: -0.74
• LOG S: -0.96
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 4