2-{[2-(1H-imidazol-1-yl)ethyl](methyl)amino}pyridine-3-carboxamide

• ChemBase ID: 342482
• Molecular Formular: C12H15N5O
• Molecular Mass: 245.2804
• Monoisotopic Mass: 245.12766013
• SMILES: c1(c(N(CCn2cncc2)C)nccc1)C(=O)N
• Canonical SMILES: CN(c1ncccc1C(=O)N)CCn1cncc1
• InChI: InChI=1S/C12H15N5O/c1-16(7-8-17-6-5-14-9-17)12-10(11(13)18)3-2-4-15-12/h2-6,9H,7-8H2,1H3,(H2,13,18)
• InChIKey: WFNJXAPEKKEOIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(1H-imidazol-1-yl)ethyl](methyl)amino}pyridine-3-carboxamide
• IUPAC Traditional name: 2-{[2-(imidazol-1-yl)ethyl](methyl)amino}pyridine-3-carboxamide
• Synonyms: 2-[[2-(1H-imidazol-1-yl)ethyl](methyl)amino]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.752566
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.47138292
• LogD (pH = 7.4): 0.14588608
• Log P: 0.21564199
• Molar Refractivity: 69.6621 cm^3
• Polarizability: 25.278658 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.31
• LOG S: -2.56
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 5