N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-3-(2-oxoazepan-1-yl)propanamide

• ChemBase ID: 569430
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: n1(c2c(CNC(=O)CCN3C(=O)CCCCC3)cccn2)cncc1
• Canonical SMILES: O=C(NCc1cccnc1n1ccnc1)CCN1CCCCCC1=O
• InChI: InChI=1S/C18H23N5O2/c24-16(7-11-22-10-3-1-2-6-17(22)25)21-13-15-5-4-8-20-18(15)23-12-9-19-14-23/h4-5,8-9,12,14H,1-3,6-7,10-11,13H2,(H,21,24)
• InChIKey: OSVMRMCGTHQDPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-3-(2-oxoazepan-1-yl)propanamide
• IUPAC Traditional name: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-3-(2-oxoazepan-1-yl)propanamide
• Synonyms: N-{[2-(1H-imidazol-1-yl)-3-pyridinyl]methyl}-3-(2-oxo-1-azepanyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.35197
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.07833561
• LogD (pH = 7.4): 0.50548595
• Log P: 0.5293563
• Molar Refractivity: 104.5771 cm^3
• Polarizability: 35.964382 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.51
• LOG S: -2.63
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6