3-({[3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)amino}methyl)-4H-chromen-4-one

• ChemBase ID: 396804
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN(Cc1ccncc1)CCCn1cncc1
• Canonical SMILES: O=c1c(coc2c1cccc2)CN(Cc1ccncc1)CCCn1cncc1
• InChI: InChI=1S/C22H22N4O2/c27-22-19(16-28-21-5-2-1-4-20(21)22)15-26(14-18-6-8-23-9-7-18)12-3-11-25-13-10-24-17-25/h1-2,4-10,13,16-17H,3,11-12,14-15H2
• InChIKey: QJKIXCZRCRWCTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)amino}methyl)-4H-chromen-4-one
• IUPAC Traditional name: 3-({[3-(imidazol-1-yl)propyl](pyridin-4-ylmethyl)amino}methyl)chromen-4-one
• Synonyms: 3-{[[3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)amino]methyl}-4H-chromen-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.2549629
• LogD (pH = 7.4): 1.6911469
• Log P: 1.9666938
• Molar Refractivity: 108.4083 cm^3
• Polarizability: 41.36421 Å^3
• Polar Surface Area: 60.25 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: 1.74
• LOG S: -1.11
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 8