N,N-dimethyl-1-({2-methylpyrazolo[1,5-a]pyrimidin-6-yl}sulfanyl)formamide

• ChemBase ID: 267011
• Molecular Formular: C10H12N4OS
• Molecular Mass: 236.29348
• Monoisotopic Mass: 236.07318202
• SMILES: n12c(cc(n1)C)ncc(c2)SC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)Sc1cnc2n(c1)nc(c2)C
• InChI: InChI=1S/C10H12N4OS/c1-7-4-9-11-5-8(6-14(9)12-7)16-10(15)13(2)3/h4-6H,1-3H3
• InChIKey: YJHQUDVKPLETMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-1-({2-methylpyrazolo[1,5-a]pyrimidin-6-yl}sulfanyl)formamide
• IUPAC Traditional name: N,N-dimethyl-1-({2-methylpyrazolo[1,5-a]pyrimidin-6-yl}sulfanyl)formamide
• Synonyms: N,N-dimethyl-1-({2-methylpyrazolo[1,5-a]pyrimidin-6-yl}sulfanyl)formamide

Database IDs

• MDL Number: MFCD16040113
• PubChem SID: 164322921
• PubChem CID: 47002901

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9796935
• LogD (pH = 7.4): 0.97996145
• Log P: 0.97996485
• Molar Refractivity: 74.4109 cm^3
• Polarizability: 23.97678 Å^3
• Polar Surface Area: 50.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 0.485

Product Information

• Purity: 95%