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

• ChemBase ID: 742124
• Molecular Formular: C21H27N7
• Molecular Mass: 377.48598
• Monoisotopic Mass: 377.2327939
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cnc(nc1)C1CCCCC1)Cc1n(ccn1)C
• Canonical SMILES: Cn1ccnc1CN1CCc2c(C1c1cnc(nc1)C1CCCCC1)nc[nH]2
• InChI: InChI=1S/C21H27N7/c1-27-10-8-22-18(27)13-28-9-7-17-19(26-14-25-17)20(28)16-11-23-21(24-12-16)15-5-3-2-4-6-15/h8,10-12,14-15,20H,2-7,9,13H2,1H3,(H,25,26)
• InChIKey: VSWDCBVJTZHPQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.937585
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.604932
• LogD (pH = 7.4): 1.9496676
• Log P: 2.01465
• Molar Refractivity: 108.9707 cm^3
• Polarizability: 41.43554 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.86
• LOG S: -1.68
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 4