4-[(2-aminopyridin-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 366886
• 分子式: C12H18N4O2
• 平均质量: 250.29692
• 单一同位素质量: 250.14297584
• SMILES: C1(N(CCN(C1)Cc1c(nccc1)N)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)Cc1cccnc1N
• InChI: InChI=1S/C12H18N4O2/c1-15-5-6-16(8-10(15)12(17)18)7-9-3-2-4-14-11(9)13/h2-4,10H,5-8H2,1H3,(H2,13,14)(H,17,18)
• InChIKey: FXDQKWZSZMBJTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-aminopyridin-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-[(2-aminopyridin-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid
• 别名: 4-[(2-aminopyridin-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.48683307
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0158901
• LogD (pH = 7.4): -2.748076
• Log P: -2.743343
• 摩尔折射率: 69.3377 cm^3
• 极化性: 26.308369 Å^3
• 极化表面积: 82.69 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: -0.92
• LOG S: -2.31
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 3