4-(azepan-1-yl)-N-{imidazo[1,2-a]pyridin-2-ylmethyl}pyridine-2-carboxamide

• ChemBase ID: 393782
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n1c2n(cc1CNC(=O)c1cc(N3CCCCCC3)ccn1)cccc2
• Canonical SMILES: O=C(c1nccc(c1)N1CCCCCC1)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C20H23N5O/c26-20(22-14-16-15-25-12-6-3-7-19(25)23-16)18-13-17(8-9-21-18)24-10-4-1-2-5-11-24/h3,6-9,12-13,15H,1-2,4-5,10-11,14H2,(H,22,26)
• InChIKey: LIVNLZOZRFSPAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azepan-1-yl)-N-{imidazo[1,2-a]pyridin-2-ylmethyl}pyridine-2-carboxamide
• IUPAC Traditional name: 4-(azepan-1-yl)-N-{imidazo[1,2-a]pyridin-2-ylmethyl}pyridine-2-carboxamide
• Synonyms: 4-(1-azepanyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.401669
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6123135
• LogD (pH = 7.4): 2.196003
• Log P: 2.2109673
• Molar Refractivity: 102.6446 cm^3
• Polarizability: 38.113758 Å^3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.01
• LOG S: -2.61
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 4