4-{[4-(4-methyl-1H-imidazol-5-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2-(propan-2-yl)pyrimidine

• ChemBase ID: 532376
• Molecular Formular: C18H23N7
• Molecular Mass: 337.42212
• Monoisotopic Mass: 337.20149377
• SMILES: C1(c2c([nH]cn2)CCN1Cc1nc(ncc1)C(C)C)c1c(nc[nH]1)C
• Canonical SMILES: CC(c1nccc(n1)CN1CCc2c(C1c1[nH]cnc1C)nc[nH]2)C
• InChI: InChI=1S/C18H23N7/c1-11(2)18-19-6-4-13(24-18)8-25-7-5-14-16(23-10-21-14)17(25)15-12(3)20-9-22-15/h4,6,9-11,17H,5,7-8H2,1-3H3,(H,20,22)(H,21,23)
• InChIKey: MMEKBSUBBGVEPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(4-methyl-1H-imidazol-5-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 2-isopropyl-4-{[4-(5-methyl-3H-imidazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyrimidine
• Synonyms: 5-[(2-isopropylpyrimidin-4-yl)methyl]-4-(4-methyl-1H-imidazol-5-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.87296
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.57693624
• LogD (pH = 7.4): 0.9459396
• Log P: 1.0279969
• Molar Refractivity: 96.693 cm^3
• Polarizability: 36.64573 Å^3
• Polar Surface Area: 86.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.89
• LOG S: -1.2
• Polar Surface Area: 86.38 Å^2
• Rotatable Bonds: 4