N-methyl-2-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine

• ChemBase ID: 552644
• Molecular Formular: C18H27N7S
• Molecular Mass: 373.51888
• Monoisotopic Mass: 373.2048649
• SMILES: n1(c(nnc1SC)CC1CCN(c2nc(c3c(n2)CCC3)NC)CC1)C
• Canonical SMILES: CNc1nc(nc2c1CCC2)N1CCC(CC1)Cc1nnc(n1C)SC
• InChI: InChI=1S/C18H27N7S/c1-19-16-13-5-4-6-14(13)20-17(21-16)25-9-7-12(8-10-25)11-15-22-23-18(26-3)24(15)2/h12H,4-11H2,1-3H3,(H,19,20,21)
• InChIKey: ZYPDOZANMJRSHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• IUPAC Traditional name: N-methyl-2-(4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• Synonyms: N-methyl-2-(4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2602186
• LogD (pH = 7.4): 2.578721
• Log P: 2.8239925
• Molar Refractivity: 111.1735 cm^3
• Polarizability: 39.753098 Å^3
• Polar Surface Area: 71.76 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: 2.77
• LOG S: -4.29
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 5