2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzoic acid

• ChemBase编号: 789768
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: n1c(cc(nc1N)c1c(C(=O)O)cccc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nc(N)nc(c1)c1ccccc1C(=O)O
• InChI: InChI=1S/C16H19N5O2/c1-20-6-8-21(9-7-20)14-10-13(18-16(17)19-14)11-4-2-3-5-12(11)15(22)23/h2-5,10H,6-9H2,1H3,(H,22,23)(H2,17,18,19)
• InChIKey: JIHFLKPOWBHTOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzoic acid
• IUPAC传统名: 2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzoic acid
• 别名: 2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 2.8954768
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2657214
• LogD (pH = 7.4): -0.68944097
• Log P: -0.6284761
• 摩尔折射率: 90.1813 cm^3
• 极化性: 34.094955 Å^3
• 极化表面积: 95.58 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: 2
• Log P: 1.1
• LOG S: -2.42
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 3