3,7-dimethyl-8-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 504555
• Molecular Formular: C19H19N7O2
• Molecular Mass: 377.39986
• Monoisotopic Mass: 377.16002288
• SMILES: c12c(n(c(n1)N1Cc3nc([nH]c3CC1)c1ccccc1)C)c(=O)[nH]c(=O)n2C
• Canonical SMILES: Cn1c(nc2c1c(=O)[nH]c(=O)n2C)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C19H19N7O2/c1-24-14-16(25(2)19(28)23-17(14)27)22-18(24)26-9-8-12-13(10-26)21-15(20-12)11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,20,21)(H,23,27,28)
• InChIKey: WKPHHDBWGIVRMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethyl-8-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 3,7-dimethyl-8-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-1H-purine-2,6-dione
• Synonyms: 3,7-dimethyl-8-(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)-3,7-dihydro-1H-purine-2,6-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.487977
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9593544
• LogD (pH = 7.4): 1.4501588
• Log P: 1.4664056
• Molar Refractivity: 114.2807 cm^3
• Polarizability: 38.458015 Å^3
• Polar Surface Area: 99.15 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: 0.7
• LOG S: -2.55
• Polar Surface Area: 104.6 Å^2
• Rotatable Bonds: 2