2-methyl-N-[3-(methylsulfanyl)propyl]imidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase ID: 458231
• Molecular Formular: C12H16N4OS
• Molecular Mass: 264.34664
• Monoisotopic Mass: 264.10448215
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NCCCSC
• Canonical SMILES: Cc1nc2n(c1C(=O)NCCCSC)cccn2
• InChI: InChI=1S/C12H16N4OS/c1-9-10(11(17)13-6-4-8-18-2)16-7-3-5-14-12(16)15-9/h3,5,7H,4,6,8H2,1-2H3,(H,13,17)
• InChIKey: URLZURVCRCVJQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[3-(methylsulfanyl)propyl]imidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: 2-methyl-N-[3-(methylsulfanyl)propyl]imidazo[1,2-a]pyrimidine-3-carboxamide
• Synonyms: 2-methyl-N-[3-(methylthio)propyl]imidazo[1,2-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.808794
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.058859844
• LogD (pH = 7.4): -0.058782104
• Log P: -0.058781113
• Molar Refractivity: 75.071 cm^3
• Polarizability: 27.456608 Å^3
• Polar Surface Area: 59.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.05
• LOG S: -2.02
• Polar Surface Area: 59.29 Å^2
• Rotatable Bonds: 5