5-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase ID: 408396
• Molecular Formular: C16H19N5O3
• Molecular Mass: 329.35376
• Monoisotopic Mass: 329.14878949
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)c1c(nc(nc1)C(C)C)C
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)c1cnc(nc1C)C(C)C
• InChI: InChI=1S/C16H19N5O3/c1-8(2)14-17-6-10(9(3)20-14)15(22)21-5-4-11-12(19-7-18-11)13(21)16(23)24/h6-8,13H,4-5H2,1-3H3,(H,18,19)(H,23,24)
• InChIKey: XQINQZQXVUYDBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC Traditional name: 5-(2-isopropyl-4-methylpyrimidine-5-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• Synonyms: 5-[(2-isopropyl-4-methyl-5-pyrimidinyl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7406754
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1235051
• LogD (pH = 7.4): -2.3425744
• Log P: -0.99919605
• Molar Refractivity: 86.3342 cm^3
• Polarizability: 32.23735 Å^3
• Polar Surface Area: 112.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.31
• LOG S: -1.79
• Polar Surface Area: 112.07 Å^2
• Rotatable Bonds: 3