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

• ChemBase ID: 428921
• Molecular Formular: C14H14N6O
• Molecular Mass: 282.30056
• Monoisotopic Mass: 282.1229091
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(c1c(C)nc2n1cccn2)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C14H14N6O/c1-9-12(20-5-2-4-15-14(20)18-9)13(21)19-6-3-10-11(7-19)17-8-16-10/h2,4-5,8H,3,6-7H2,1H3,(H,16,17)
• InChIKey: OFFKDMZPRQPGMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.444674
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9559227
• LogD (pH = 7.4): -1.4413412
• Log P: -1.4246782
• Molar Refractivity: 78.4731 cm^3
• Polarizability: 28.257486 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.72
• LOG S: -1.95
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 1