N2-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-N4-methylpyrimidine-2,4-diamine

• ChemBase ID: 383782
• Molecular Formular: C13H17N5S
• Molecular Mass: 275.37258
• Monoisotopic Mass: 275.12046657
• SMILES: n1c(sc2c1CCC2)CCNc1nc(ccn1)NC
• Canonical SMILES: CNc1ccnc(n1)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C13H17N5S/c1-14-11-5-7-15-13(18-11)16-8-6-12-17-9-3-2-4-10(9)19-12/h5,7H,2-4,6,8H2,1H3,(H2,14,15,16,18)
• InChIKey: OSTCZXZCUPRWHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-N4-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: N2-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-N4-methylpyrimidine-2,4-diamine
• Synonyms: N~2~-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-N~4~-methylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.791681
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6709581
• LogD (pH = 7.4): 1.7495526
• Log P: 1.9760213
• Molar Refractivity: 79.6123 cm^3
• Polarizability: 28.284456 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.76
• LOG S: -3.57
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 5