2-(4-methyl-1H-imidazol-5-yl)-1-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1H-imidazole

• ChemBase ID: 596658
• Molecular Formular: C17H20N6
• Molecular Mass: 308.3809
• Monoisotopic Mass: 308.17494467
• SMILES: c1(c2n(ccn2)CCc2nc3c(c(n2)C)CCC3)c(nc[nH]1)C
• Canonical SMILES: Cc1nc(CCn2ccnc2c2[nH]cnc2C)nc2c1CCC2
• InChI: InChI=1S/C17H20N6/c1-11-13-4-3-5-14(13)22-15(21-11)6-8-23-9-7-18-17(23)16-12(2)19-10-20-16/h7,9-10H,3-6,8H2,1-2H3,(H,19,20)
• InChIKey: DKMHMBKURMKBPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1H-imidazol-5-yl)-1-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1H-imidazole
• IUPAC Traditional name: 2-(5-methyl-3H-imidazol-4-yl)-1-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)imidazole
• Synonyms: 5'-methyl-1-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-1H,3'H-2,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.191496
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9290012
• LogD (pH = 7.4): 1.5164964
• Log P: 1.5310942
• Molar Refractivity: 98.9708 cm^3
• Polarizability: 33.717495 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.14
• LOG S: -3.28
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4