N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-6-methoxypyrimidin-4-amine

• ChemBase ID: 652703
• Molecular Formular: C13H16N4OS
• Molecular Mass: 276.35734
• Monoisotopic Mass: 276.10448215
• SMILES: n1c(sc2c1CCC2)CCNc1ncnc(c1)OC
• Canonical SMILES: COc1ncnc(c1)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C13H16N4OS/c1-18-12-7-11(15-8-16-12)14-6-5-13-17-9-3-2-4-10(9)19-13/h7-8H,2-6H2,1H3,(H,14,15,16)
• InChIKey: ZDLOUDGYODNGMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.502235
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.162125
• LogD (pH = 7.4): 2.2598557
• Log P: 2.2612433
• Molar Refractivity: 76.2492 cm^3
• Polarizability: 27.839975 Å^3
• Polar Surface Area: 59.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.91
• LOG S: -3.7
• Polar Surface Area: 59.93 Å^2
• Rotatable Bonds: 5