1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)piperidin-4-amine

• ChemBase ID: 401975
• Molecular Formular: C20H24N8
• Molecular Mass: 376.45816
• Monoisotopic Mass: 376.21239281
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(NCc2nnn[nH]2)CC1
• Canonical SMILES: c1ccc(cc1)c1nc(N2CCC(CC2)NCc2nnn[nH]2)c2c(n1)CCC2
• InChI: InChI=1S/C20H24N8/c1-2-5-14(6-3-1)19-22-17-8-4-7-16(17)20(23-19)28-11-9-15(10-12-28)21-13-18-24-26-27-25-18/h1-3,5-6,15,21H,4,7-13H2,(H,24,25,26,27)
• InChIKey: LDIAZLKUPGXYDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)piperidin-4-amine
• IUPAC Traditional name: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)piperidin-4-amine
• Synonyms: 1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-(1H-tetrazol-5-ylmethyl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0125315
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.7171899
• LogD (pH = 7.4): 1.123801
• Log P: 1.1008582
• Molar Refractivity: 121.6895 cm^3
• Polarizability: 41.09055 Å^3
• Polar Surface Area: 95.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.84
• LOG S: -2.51
• Polar Surface Area: 95.51 Å^2
• Rotatable Bonds: 5