N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 787079
• Molecular Formular: C16H18N4O2S
• Molecular Mass: 330.40472
• Monoisotopic Mass: 330.11504684
• SMILES: c12c(cnn1cc(cn2)C)C(=O)NCC(Cc1cscc1)CO
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)c1cnn2c1ncc(c2)C
• InChI: InChI=1S/C16H18N4O2S/c1-11-5-17-15-14(7-19-20(15)8-11)16(22)18-6-13(9-21)4-12-2-3-23-10-12/h2-3,5,7-8,10,13,21H,4,6,9H2,1H3,(H,18,22)
• InChIKey: KBKRPBBJMJUHBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: N-[3-hydroxy-2-(3-thienylmethyl)propyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.824382
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4487029
• LogD (pH = 7.4): 1.4487047
• Log P: 1.4487063
• Molar Refractivity: 100.1658 cm^3
• Polarizability: 33.270786 Å^3
• Polar Surface Area: 79.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.88
• LOG S: -3.21
• Polar Surface Area: 79.52 Å^2
• Rotatable Bonds: 6