5-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 574326
• Molecular Formular: C17H14ClN5O3
• Molecular Mass: 371.77776
• Monoisotopic Mass: 371.07851701
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1Cc2nc([nH]c2CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H14ClN5O3/c18-10-3-1-9(2-4-10)14-20-12-5-6-23(8-13(12)21-14)16(25)11-7-19-17(26)22-15(11)24/h1-4,7H,5-6,8H2,(H,20,21)(H2,19,22,24,26)
• InChIKey: TWGZNNJWVLGYBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-{[2-(4-chlorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]carbonyl}pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.973036
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.18440647
• LogD (pH = 7.4): 0.40451792
• Log P: 0.41983968
• Molar Refractivity: 103.9083 cm^3
• Polarizability: 36.013084 Å^3
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.4
• LOG S: -2.25
• Polar Surface Area: 114.71 Å^2
• Rotatable Bonds: 2