6-({methyl[1-(pyridin-3-yl)ethyl]amino}methyl)pyridine-2-carboxylic acid

• ChemBase编号: 374411
• 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(c1cnccc1)C)C
• Canonical SMILES: CN(C(c1cccnc1)C)Cc1cccc(n1)C(=O)O
• InChI: InChI=1S/C15H17N3O2/c1-11(12-5-4-8-16-9-12)18(2)10-13-6-3-7-14(17-13)15(19)20/h3-9,11H,10H2,1-2H3,(H,19,20)
• InChIKey: AUOXVEPGYZSUKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({methyl[1-(pyridin-3-yl)ethyl]amino}methyl)pyridine-2-carboxylic acid
• IUPAC传统名: 6-({methyl[1-(pyridin-3-yl)ethyl]amino}methyl)pyridine-2-carboxylic acid
• 别名: 6-{[methyl(1-pyridin-3-ylethyl)amino]methyl}pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5233538
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8965638
• LogD (pH = 7.4): -1.3187952
• Log P: -0.8963707
• 摩尔折射率: 75.6803 cm^3
• 极化性: 29.34229 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