2-{[methyl({[2-(methylamino)pyrimidin-5-yl]methyl})amino]methyl}pyridine-3-carboxylic acid

• ChemBase编号: 852201
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: c1(c(nccc1)CN(Cc1cnc(nc1)NC)C)C(=O)O
• Canonical SMILES: CNc1ncc(cn1)CN(Cc1ncccc1C(=O)O)C
• InChI: InChI=1S/C14H17N5O2/c1-15-14-17-6-10(7-18-14)8-19(2)9-12-11(13(20)21)4-3-5-16-12/h3-7H,8-9H2,1-2H3,(H,20,21)(H,15,17,18)
• InChIKey: ORRIJQQCAFFDOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[methyl({[2-(methylamino)pyrimidin-5-yl]methyl})amino]methyl}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[methyl({[2-(methylamino)pyrimidin-5-yl]methyl})amino]methyl}pyridine-3-carboxylic acid
• 别名: 2-[(methyl{[2-(methylamino)pyrimidin-5-yl]methyl}amino)methyl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.2561398
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.1152372
• LogD (pH = 7.4): -2.8053548
• Log P: -2.0941126
• 摩尔折射率: 80.5945 cm^3
• 极化性: 29.611471 Å^3
• 极化表面积: 91.24 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: 6
• 质子供体: 2
• Log P: 0.46
• LOG S: -1.69
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 6