N-[3-(1H-imidazol-1-yl)propyl]-6-oxo-N-(pyridin-4-ylmethyl)-1,6-dihydropyridine-2-carboxamide

• ChemBase ID: 361374
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c1(C(=O)N(Cc2ccncc2)CCCn2cncc2)[nH]c(=O)ccc1
• Canonical SMILES: O=c1cccc([nH]1)C(=O)N(Cc1ccncc1)CCCn1ccnc1
• InChI: InChI=1S/C18H19N5O2/c24-17-4-1-3-16(21-17)18(25)23(13-15-5-7-19-8-6-15)11-2-10-22-12-9-20-14-22/h1,3-9,12,14H,2,10-11,13H2,(H,21,24)
• InChIKey: IVVAEXHQIRJSAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-6-oxo-N-(pyridin-4-ylmethyl)-1,6-dihydropyridine-2-carboxamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-6-oxo-N-(pyridin-4-ylmethyl)-1H-pyridine-2-carboxamide
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-6-oxo-N-(pyridin-4-ylmethyl)-1,6-dihydropyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.568153
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.88388497
• LogD (pH = 7.4): -0.31430668
• Log P: -0.24141474
• Molar Refractivity: 96.2278 cm^3
• Polarizability: 35.466274 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.61
• LOG S: -1.15
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 7