2-(6-aminopyridin-3-yl)-2-{[2-(dimethylamino)ethyl](methyl)amino}acetic acid

• ChemBase编号: 640875
• 分子式: C12H20N4O2
• 平均质量: 252.3128
• 单一同位素质量: 252.1586259
• SMILES: C(=O)(C(c1cnc(N)cc1)N(CCN(C)C)C)O
• Canonical SMILES: CN(CCN(C(c1ccc(nc1)N)C(=O)O)C)C
• InChI: InChI=1S/C12H20N4O2/c1-15(2)6-7-16(3)11(12(17)18)9-4-5-10(13)14-8-9/h4-5,8,11H,6-7H2,1-3H3,(H2,13,14)(H,17,18)
• InChIKey: QBSLJCPAEZUEOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-aminopyridin-3-yl)-2-{[2-(dimethylamino)ethyl](methyl)amino}acetic acid
• IUPAC传统名: (6-aminopyridin-3-yl)({[2-(dimethylamino)ethyl](methyl)amino})acetic acid
• 别名: (6-aminopyridin-3-yl)[[2-(dimethylamino)ethyl](methyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 1.298001
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9559307
• LogD (pH = 7.4): -2.5688944
• Log P: -2.5770528
• 摩尔折射率: 71.3067 cm^3
• 极化性: 27.027792 Å^3
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.97
• LOG S: -3.94
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 6