[3-(1H-imidazol-1-yl)propyl](pyridin-3-ylmethyl)(quinoxalin-2-ylmethyl)amine

• ChemBase ID: 696749
• Molecular Formular: C21H22N6
• Molecular Mass: 358.43958
• Monoisotopic Mass: 358.19059473
• SMILES: n1c(cnc2c1cccc2)CN(Cc1cnccc1)CCCn1cncc1
• Canonical SMILES: c1ccc(cn1)CN(Cc1cnc2c(n1)cccc2)CCCn1cncc1
• InChI: InChI=1S/C21H22N6/c1-2-7-21-20(6-1)24-14-19(25-21)16-27(15-18-5-3-8-22-13-18)11-4-10-26-12-9-23-17-26/h1-3,5-9,12-14,17H,4,10-11,15-16H2
• InChIKey: VTPQUXCEIVBYML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1H-imidazol-1-yl)propyl](pyridin-3-ylmethyl)(quinoxalin-2-ylmethyl)amine
• IUPAC Traditional name: [3-(imidazol-1-yl)propyl](pyridin-3-ylmethyl)(quinoxalin-2-ylmethyl)amine
• Synonyms: 3-(1H-imidazol-1-yl)-N-(pyridin-3-ylmethyl)-N-(quinoxalin-2-ylmethyl)propan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.305919
• LogD (pH = 7.4): 1.5630239
• Log P: 1.7956344
• Molar Refractivity: 104.7325 cm^3
• Polarizability: 41.846264 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.64
• LOG S: -0.91
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 8