1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(1,3-thiazol-2-ylmethyl)piperazine

• ChemBase ID: 630075
• Molecular Formular: C21H23N5S
• Molecular Mass: 377.50582
• Monoisotopic Mass: 377.16741676
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(Cc2nccs2)CC1
• Canonical SMILES: c1ccc(cc1)c1nc(N2CCN(CC2)Cc2nccs2)c2c(n1)CCC2
• InChI: InChI=1S/C21H23N5S/c1-2-5-16(6-3-1)20-23-18-8-4-7-17(18)21(24-20)26-12-10-25(11-13-26)15-19-22-9-14-27-19/h1-3,5-6,9,14H,4,7-8,10-13,15H2
• InChIKey: AUKADTZAJBDFSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(1,3-thiazol-2-ylmethyl)piperazine
• IUPAC Traditional name: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(1,3-thiazol-2-ylmethyl)piperazine
• Synonyms: 2-phenyl-4-[4-(1,3-thiazol-2-ylmethyl)-1-piperazinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3782573
• LogD (pH = 7.4): 4.381207
• Log P: 4.409656
• Molar Refractivity: 120.531 cm^3
• Polarizability: 41.961266 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.06
• LOG S: -4.34
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4