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

• ChemBase ID: 511263
• Molecular Formular: C24H24N6S
• Molecular Mass: 428.55256
• Monoisotopic Mass: 428.1783158
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(Cc2cc3c(nsn3)cc2)CC1
• Canonical SMILES: c1ccc(cc1)c1nc(N2CCN(CC2)Cc2ccc3c(c2)nsn3)c2c(n1)CCC2
• InChI: InChI=1S/C24H24N6S/c1-2-5-18(6-3-1)23-25-20-8-4-7-19(20)24(26-23)30-13-11-29(12-14-30)16-17-9-10-21-22(15-17)28-31-27-21/h1-3,5-6,9-10,15H,4,7-8,11-14,16H2
• InChIKey: WMXWULJOTVLUIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.174743
• LogD (pH = 7.4): 5.683724
• Log P: 5.791174
• Molar Refractivity: 136.478 cm^3
• Polarizability: 48.66553 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.55
• LOG S: -5.0
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 4