6-{[methyl(pyrazin-2-ylmethyl)amino]methyl}pyridine-2-carboxylic acid

• ChemBase编号: 488783
• 分子式: C13H14N4O2
• 平均质量: 258.27586
• 单一同位素质量: 258.11167571
• SMILES: n1c(C(=O)O)cccc1CN(Cc1nccnc1)C
• Canonical SMILES: CN(Cc1cnccn1)Cc1cccc(n1)C(=O)O
• InChI: InChI=1S/C13H14N4O2/c1-17(9-11-7-14-5-6-15-11)8-10-3-2-4-12(16-10)13(18)19/h2-7H,8-9H2,1H3,(H,18,19)
• InChIKey: BECOMMFNZJPRRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[methyl(pyrazin-2-ylmethyl)amino]methyl}pyridine-2-carboxylic acid
• IUPAC传统名: 6-{[methyl(pyrazin-2-ylmethyl)amino]methyl}pyridine-2-carboxylic acid
• 别名: 6-{[methyl(pyrazin-2-ylmethyl)amino]methyl}pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3506334
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.870648
• LogD (pH = 7.4): -3.119617
• Log P: -1.6357745
• 摩尔折射率: 68.5824 cm^3
• 极化性: 26.626118 Å^3
• 极化表面积: 79.21 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: 1
• Log P: -0.97
• LOG S: -0.26
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 5