6-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)pyridine-2-carboxylic acid

• ChemBase编号: 617665
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: c1(c([nH]nc1C)C)CN(Cc1nc(C(=O)O)ccc1)C
• Canonical SMILES: CN(Cc1c(C)n[nH]c1C)Cc1cccc(n1)C(=O)O
• InChI: InChI=1S/C14H18N4O2/c1-9-12(10(2)17-16-9)8-18(3)7-11-5-4-6-13(15-11)14(19)20/h4-6H,7-8H2,1-3H3,(H,16,17)(H,19,20)
• InChIKey: VDXDLJLABSMPAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)pyridine-2-carboxylic acid
• IUPAC传统名: 6-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)pyridine-2-carboxylic acid
• 别名: 6-{[[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]methyl}pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4631016
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4034975
• LogD (pH = 7.4): -1.9743016
• Log P: -1.3947734
• 摩尔折射率: 76.847 cm^3
• 极化性: 28.747892 Å^3
• 极化表面积: 82.11 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: 2
• Log P: 0.55
• LOG S: -1.67
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5