6-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-sulfonyl}-1,3-dimethyl-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase ID: 786481
• Molecular Formular: C16H17N5O4S
• Molecular Mass: 375.40228
• Monoisotopic Mass: 375.10012505
• SMILES: n1(c(=O)n(c2c(c1=O)cc(S(=O)(=O)N1Cc3c([nH]cn3)CC1)cc2)C)C
• Canonical SMILES: Cn1c(=O)c2cc(ccc2n(c1=O)C)S(=O)(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C16H17N5O4S/c1-19-14-4-3-10(7-11(14)15(22)20(2)16(19)23)26(24,25)21-6-5-12-13(8-21)18-9-17-12/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18)
• InChIKey: LBTNYBQIHPIHMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-sulfonyl}-1,3-dimethyl-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC Traditional name: 6-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-sulfonyl}-1,3-dimethylquinazoline-2,4-dione
• Synonyms: 1,3-dimethyl-6-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylsulfonyl)quinazoline-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.431983
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.214181
• LogD (pH = 7.4): -0.7092325
• Log P: -0.69326425
• Molar Refractivity: 94.0827 cm^3
• Polarizability: 35.76617 Å^3
• Polar Surface Area: 106.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.55
• LOG S: -2.41
• Polar Surface Area: 110.06 Å^2
• Rotatable Bonds: 1