2-{[4-(4-amino-5-cyanopyrimidin-2-yl)piperazin-1-yl]methyl}benzoic acid

• ChemBase编号: 372219
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: n1c(N2CCN(Cc3c(C(=O)O)cccc3)CC2)ncc(c1N)C#N
• Canonical SMILES: N#Cc1cnc(nc1N)N1CCN(CC1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C17H18N6O2/c18-9-13-10-20-17(21-15(13)19)23-7-5-22(6-8-23)11-12-3-1-2-4-14(12)16(24)25/h1-4,10H,5-8,11H2,(H,24,25)(H2,19,20,21)
• InChIKey: JJBQBRGGTAFXTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(4-amino-5-cyanopyrimidin-2-yl)piperazin-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[4-(4-amino-5-cyanopyrimidin-2-yl)piperazin-1-yl]methyl}benzoic acid
• 别名: 2-{[4-(4-amino-5-cyanopyrimidin-2-yl)piperazin-1-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.277424
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.008361
• LogD (pH = 7.4): -1.1958022
• Log P: -1.0108345
• 摩尔折射率: 95.7513 cm^3
• 极化性: 34.6013 Å^3
• 极化表面积: 119.37 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: 6
• 质子供体: 2
• Log P: -1.7
• LOG S: -0.48
• 极化表面积: 119.37 Å^2
• 可自由旋转的化学键: 4