2-(methylsulfanyl)-4-(4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-1-yl)pyrimidine

• ChemBase ID: 501681
• Molecular Formular: C17H20N6S2
• Molecular Mass: 372.5109
• Monoisotopic Mass: 372.11908667
• SMILES: n1(c2nccs2)c(CN2CCN(c3nc(ncc3)SC)CC2)ccc1
• Canonical SMILES: CSc1nccc(n1)N1CCN(CC1)Cc1cccn1c1nccs1
• InChI: InChI=1S/C17H20N6S2/c1-24-16-18-5-4-15(20-16)22-10-8-21(9-11-22)13-14-3-2-7-23(14)17-19-6-12-25-17/h2-7,12H,8-11,13H2,1H3
• InChIKey: BRTOZAFVVPNVKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-4-(4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-1-yl)pyrimidine
• IUPAC Traditional name: 2-(methylsulfanyl)-4-(4-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperazin-1-yl)pyrimidine
• Synonyms: 2-(methylthio)-4-(4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-1-yl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3547058
• LogD (pH = 7.4): 3.7498057
• Log P: 3.8553953
• Molar Refractivity: 115.1436 cm^3
• Polarizability: 39.284027 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.35
• LOG S: -2.92
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5