N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase ID: 824756
• Molecular Formular: C18H23N5O2S
• Molecular Mass: 373.47252
• Monoisotopic Mass: 373.157246
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NCCSCc1oc(cc1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(o1)CSCCNC(=O)c1cnc2n(c1C)ncc2)C
• InChI: InChI=1S/C18H23N5O2S/c1-13-16(10-20-17-6-7-21-23(13)17)18(24)19-8-9-26-12-15-5-4-14(25-15)11-22(2)3/h4-7,10H,8-9,11-12H2,1-3H3,(H,19,24)
• InChIKey: GHJGJMSIQLBFGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• Synonyms: N-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.704788
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4270942
• LogD (pH = 7.4): 0.3432338
• Log P: 1.1056516
• Molar Refractivity: 115.6512 cm^3
• Polarizability: 39.09877 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: 1.39
• LOG S: -3.11
• Polar Surface Area: 75.67 Å^2
• Rotatable Bonds: 8