1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-4-methylpentane-1,2-dione

• ChemBase ID: 783184
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)C(=O)CC(C)C)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)C(=O)CC(C)C
• InChI: InChI=1S/C19H23N3O3/c1-12(2)9-17(23)19(24)22-8-7-15-16(11-22)21-18(20-15)13-5-4-6-14(10-13)25-3/h4-6,10,12H,7-9,11H2,1-3H3,(H,20,21)
• InChIKey: UJTINDKKMWDUPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-4-methylpentane-1,2-dione
• IUPAC Traditional name: 1-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-4-methylpentane-1,2-dione
• Synonyms: 1-[2-(3-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-4-methyl-1-oxopentan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.679002
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2079182
• LogD (pH = 7.4): 2.4205678
• Log P: 2.4241693
• Molar Refractivity: 105.2893 cm^3
• Polarizability: 37.047356 Å^3
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.74
• LOG S: -3.17
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 5