2-({[(1-methyl-1H-imidazol-2-yl)methyl](propyl)amino}methyl)pyridine-3-carboxylic acid

• ChemBase编号: 734633
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(n(ccn1)C)CN(Cc1c(C(=O)O)cccn1)CCC
• Canonical SMILES: CCCN(Cc1nccn1C)Cc1ncccc1C(=O)O
• InChI: InChI=1S/C15H20N4O2/c1-3-8-19(11-14-17-7-9-18(14)2)10-13-12(15(20)21)5-4-6-16-13/h4-7,9H,3,8,10-11H2,1-2H3,(H,20,21)
• InChIKey: ZMSRGKKSXRCIEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(1-methyl-1H-imidazol-2-yl)methyl](propyl)amino}methyl)pyridine-3-carboxylic acid
• IUPAC传统名: 2-({[(1-methylimidazol-2-yl)methyl](propyl)amino}methyl)pyridine-3-carboxylic acid
• 别名: 2-{[[(1-methyl-1H-imidazol-2-yl)methyl](propyl)amino]methyl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.220813
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.44400358
• LogD (pH = 7.4): -1.3588384
• Log P: -0.501356
• 摩尔折射率: 80.2415 cm^3
• 极化性: 30.663418 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.16
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7