6-({methyl[1-(pyridin-2-yl)ethyl]amino}methyl)pyridine-2-carboxylic acid

• ChemBase编号: 735506
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: n1c(C(=O)O)cccc1CN(C(c1ncccc1)C)C
• Canonical SMILES: CN(C(c1ccccn1)C)Cc1cccc(n1)C(=O)O
• InChI: InChI=1S/C15H17N3O2/c1-11(13-7-3-4-9-16-13)18(2)10-12-6-5-8-14(17-12)15(19)20/h3-9,11H,10H2,1-2H3,(H,19,20)
• InChIKey: DGCAZDXGYFZQIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({methyl[1-(pyridin-2-yl)ethyl]amino}methyl)pyridine-2-carboxylic acid
• IUPAC传统名: 6-({methyl[1-(pyridin-2-yl)ethyl]amino}methyl)pyridine-2-carboxylic acid
• 别名: 6-{[methyl(1-pyridin-2-ylethyl)amino]methyl}pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4452927
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.39641872
• LogD (pH = 7.4): -1.2757903
• Log P: -0.35000414
• 摩尔折射率: 75.2332 cm^3
• 极化性: 29.343197 Å^3
• 极化表面积: 66.32 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: 5
• 质子供体: 1
• Log P: 0.39
• LOG S: -0.21
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5