4-({4-methyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}methyl)phenol

• ChemBase ID: 672784
• Molecular Formular: C14H17N3O
• Molecular Mass: 243.30428
• Monoisotopic Mass: 243.13716218
• SMILES: c12C(NCCc2[nH]cn1)(Cc1ccc(cc1)O)C
• Canonical SMILES: Oc1ccc(cc1)CC1(C)NCCc2c1nc[nH]2
• InChI: InChI=1S/C14H17N3O/c1-14(8-10-2-4-11(18)5-3-10)13-12(6-7-17-14)15-9-16-13/h2-5,9,17-18H,6-8H2,1H3,(H,15,16)
• InChIKey: KBXPKWVWOSQYCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-methyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}methyl)phenol
• IUPAC Traditional name: 4-({4-methyl-1H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}methyl)phenol
• Synonyms: 4-[(4-methyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.209407
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.959222
• LogD (pH = 7.4): 0.5918242
• Log P: 1.4650352
• Molar Refractivity: 70.8432 cm^3
• Polarizability: 27.184649 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.98
• LOG S: -0.23
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 2