2-phenyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine

• ChemBase ID: 833375
• Molecular Formular: C21H24N6
• Molecular Mass: 360.45546
• Monoisotopic Mass: 360.2062448
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N[C@@H]1CC[C@@H](n2cnnc2)CC1
• Canonical SMILES: c1ccc(cc1)c1nc(N[C@@H]2CC[C@H](CC2)n2cnnc2)c2c(n1)CCC2
• InChI: InChI=1S/C21H24N6/c1-2-5-15(6-3-1)20-25-19-8-4-7-18(19)21(26-20)24-16-9-11-17(12-10-16)27-13-22-23-14-27/h1-3,5-6,13-14,16-17H,4,7-12H2,(H,24,25,26)/t16-,17-
• InChIKey: ISGMCUCCRYMWMC-QAQDUYKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• IUPAC Traditional name: 2-phenyl-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• Synonyms: 2-phenyl-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7909603
• LogD (pH = 7.4): 3.2283316
• Log P: 3.2381957
• Molar Refractivity: 119.6462 cm^3
• Polarizability: 40.35791 Å^3
• Polar Surface Area: 68.52 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: 2.9
• LOG S: -4.3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 4