1-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}phenyl)-3-(propan-2-yl)urea

• ChemBase ID: 472685
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: n1c([nH]c2c1CNCC2)c1ccc(NC(=O)NC(C)C)cc1
• Canonical SMILES: CC(NC(=O)Nc1ccc(cc1)c1[nH]c2c(n1)CNCC2)C
• InChI: InChI=1S/C16H21N5O/c1-10(2)18-16(22)19-12-5-3-11(4-6-12)15-20-13-7-8-17-9-14(13)21-15/h3-6,10,17H,7-9H2,1-2H3,(H,20,21)(H2,18,19,22)
• InChIKey: DWUYAIDWCWCKBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}phenyl)-3-(propan-2-yl)urea
• IUPAC Traditional name: 1-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}phenyl)-3-isopropylurea
• Synonyms: N-isopropyl-N'-[4-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.227726
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): -1.4119292
• LogD (pH = 7.4): 0.31296813
• Log P: 1.1517788
• Molar Refractivity: 97.7415 cm^3
• Polarizability: 33.34158 Å^3
• Polar Surface Area: 81.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 1.27
• LOG S: -2.47
• Polar Surface Area: 81.84 Å^2
• Rotatable Bonds: 3