N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase ID: 669848
• Molecular Formular: C18H20N4OS
• Molecular Mass: 340.4426
• Monoisotopic Mass: 340.13578228
• SMILES: c1(nc2n(c1)cccn2)C(=O)NCCCSCc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CSCCCNC(=O)c1cn2c(n1)nccc2
• InChI: InChI=1S/C18H20N4OS/c1-14-5-2-6-15(11-14)13-24-10-4-8-19-17(23)16-12-22-9-3-7-20-18(22)21-16/h2-3,5-7,9,11-12H,4,8,10,13H2,1H3,(H,19,23)
• InChIKey: WNHHYVQXBRQDAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)imidazo[1,2-a]pyrimidine-2-carboxamide
• Synonyms: N-{3-[(3-methylbenzyl)thio]propyl}imidazo[1,2-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.454297
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4098024
• LogD (pH = 7.4): 2.4098144
• Log P: 2.4098144
• Molar Refractivity: 99.933 cm^3
• Polarizability: 37.03316 Å^3
• Polar Surface Area: 59.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.72
• LOG S: -4.0
• Polar Surface Area: 59.29 Å^2
• Rotatable Bonds: 7