N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase ID: 663799
• Molecular Formular: C17H21N5O2S
• Molecular Mass: 359.44594
• Monoisotopic Mass: 359.14159594
• SMILES: c1(nc2n(c1)cccn2)C(=O)NCCSCc1oc(cc1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(o1)CSCCNC(=O)c1cn2c(n1)nccc2)C
• InChI: InChI=1S/C17H21N5O2S/c1-21(2)10-13-4-5-14(24-13)12-25-9-7-18-16(23)15-11-22-8-3-6-19-17(22)20-15/h3-6,8,11H,7,9-10,12H2,1-2H3,(H,18,23)
• InChIKey: QUTOHFGLYQQUGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}imidazo[1,2-a]pyrimidine-2-carboxamide
• Synonyms: N-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}imidazo[1,2-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.443354
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0864568
• LogD (pH = 7.4): -0.31615448
• Log P: 0.44626296
• Molar Refractivity: 101.1455 cm^3
• Polarizability: 37.363605 Å^3
• Polar Surface Area: 75.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.02
• LOG S: -2.69
• Polar Surface Area: 75.67 Å^2
• Rotatable Bonds: 8