methyl 5-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate

• ChemBase ID: 726527
• Molecular Formular: C17H17N5O3
• Molecular Mass: 339.34858
• Monoisotopic Mass: 339.13313943
• SMILES: c1(nc2n(c1)cccc2C)C(=O)N1C(Cc2c(C1)[nH]cn2)C(=O)OC
• Canonical SMILES: COC(=O)C1Cc2nc[nH]c2CN1C(=O)c1cn2c(n1)c(C)ccc2
• InChI: InChI=1S/C17H17N5O3/c1-10-4-3-5-21-7-13(20-15(10)21)16(23)22-8-12-11(18-9-19-12)6-14(22)17(24)25-2/h3-5,7,9,14H,6,8H2,1-2H3,(H,18,19)
• InChIKey: PHBXKCYQCDTPBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate
• IUPAC Traditional name: methyl 5-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}-3H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate
• Synonyms: methyl 5-[(8-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.296893
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.22800323
• LogD (pH = 7.4): 0.36528686
• Log P: 0.38836336
• Molar Refractivity: 90.2531 cm^3
• Polarizability: 33.609596 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.46
• LOG S: -3.89
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 2