2-(6-aminopyridin-3-yl)-2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}acetic acid

• ChemBase编号: 672092
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1(n(ccn1)C)CN1CCN(C(C(=O)O)c2cnc(N)cc2)CC1
• Canonical SMILES: OC(=O)C(c1ccc(nc1)N)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C16H22N6O2/c1-20-5-4-18-14(20)11-21-6-8-22(9-7-21)15(16(23)24)12-2-3-13(17)19-10-12/h2-5,10,15H,6-9,11H2,1H3,(H2,17,19)(H,23,24)
• InChIKey: UABGNZPRHCKESY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-aminopyridin-3-yl)-2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}acetic acid
• IUPAC传统名: (6-aminopyridin-3-yl)({4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl})acetic acid
• 别名: (6-aminopyridin-3-yl){4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 1.2560506
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.3773794
• LogD (pH = 7.4): -2.7891614
• Log P: -2.7589564
• 摩尔折射率: 91.1288 cm^3
• 极化性: 34.482327 Å^3
• 极化表面积: 100.51 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: 2
• Log P: -0.36
• LOG S: -3.37
• 极化表面积: 100.51 Å^2
• 可自由旋转的化学键: 5