N,N-dimethyl-5-[(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)methyl]-1,3-thiazol-2-amine

• ChemBase ID: 682649
• Molecular Formular: C23H28N6S
• Molecular Mass: 420.57362
• Monoisotopic Mass: 420.20961593
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(Cc2sc(nc2)N(C)C)CC1
• Canonical SMILES: CN(c1ncc(s1)CN1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)C
• InChI: InChI=1S/C23H28N6S/c1-27(2)23-24-15-18(30-23)16-28-11-13-29(14-12-28)22-19-9-6-10-20(19)25-21(26-22)17-7-4-3-5-8-17/h3-5,7-8,15H,6,9-14,16H2,1-2H3
• InChIKey: CYZUKGRHDXSPFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-5-[(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)methyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: N,N-dimethyl-5-[(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)methyl]-1,3-thiazol-2-amine
• Synonyms: N,N-dimethyl-5-{[4-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1-piperazinyl]methyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.4352431
• LogD (pH = 7.4): 5.145369
• Log P: 5.3070893
• Molar Refractivity: 134.89 cm^3
• Polarizability: 46.77476 Å^3
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.81
• LOG S: -5.27
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 4