5-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 680310
• Molecular Formular: C14H17N5O2
• Molecular Mass: 287.31708
• Monoisotopic Mass: 287.13822481
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C14H17N5O2/c1-8-10(14(21)18-9(2)17-8)5-13(20)19-4-3-11-12(6-19)16-7-15-11/h7H,3-6H2,1-2H3,(H,15,16)(H,17,18,21)
• InChIKey: JASRCEJIHZUTAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-(2-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-2,6-dimethyl-3H-pyrimidin-4-one
• Synonyms: 2,6-dimethyl-5-[2-oxo-2-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)ethyl]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.217207
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2594523
• LogD (pH = 7.4): -1.7505451
• Log P: -1.7280612
• Molar Refractivity: 77.7506 cm^3
• Polarizability: 28.89195 Å^3
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.58
• LOG S: -2.11
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 2