2-{[(prop-2-en-1-yl)(pyridin-3-ylmethyl)amino]methyl}pyridine-3-carboxylic acid

• ChemBase ID: 710151
• Molecular Formular: C16H17N3O2
• Molecular Mass: 283.32508
• Monoisotopic Mass: 283.1320768
• SMILES: c1(c(nccc1)CN(Cc1cnccc1)CC=C)C(=O)O
• Canonical SMILES: C=CCN(Cc1ncccc1C(=O)O)Cc1cccnc1
• InChI: InChI=1S/C16H17N3O2/c1-2-9-19(11-13-5-3-7-17-10-13)12-15-14(16(20)21)6-4-8-18-15/h2-8,10H,1,9,11-12H2,(H,20,21)
• InChIKey: DLJVUUDKIKYDDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(prop-2-en-1-yl)(pyridin-3-ylmethyl)amino]methyl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{[prop-2-en-1-yl(pyridin-3-ylmethyl)amino]methyl}pyridine-3-carboxylic acid
• Synonyms: 2-{[allyl(pyridin-3-ylmethyl)amino]methyl}nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4183435
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7911089
• LogD (pH = 7.4): -1.5221125
• Log P: -0.76758975
• Molar Refractivity: 80.7962 cm^3
• Polarizability: 30.935955 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.38
• LOG S: -1.14
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 7