1-methyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H-imidazole-2-carboxamide

• ChemBase ID: 402223
• Molecular Formular: C12H12N6O
• Molecular Mass: 256.26328
• Monoisotopic Mass: 256.10725903
• SMILES: c12n(ncc1CNC(=O)c1n(ccn1)C)cccn2
• Canonical SMILES: O=C(c1nccn1C)NCc1cnn2c1nccc2
• InChI: InChI=1S/C12H12N6O/c1-17-6-4-14-11(17)12(19)15-7-9-8-16-18-5-2-3-13-10(9)18/h2-6,8H,7H2,1H3,(H,15,19)
• InChIKey: RPBIQPQOOKCHRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H-imidazole-2-carboxamide
• IUPAC Traditional name: 1-methyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}imidazole-2-carboxamide
• Synonyms: 1-methyl-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1H-imidazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.416937
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.067224935
• LogD (pH = 7.4): -0.06551022
• Log P: -0.065486975
• Molar Refractivity: 79.69 cm^3
• Polarizability: 25.290262 Å^3
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.65
• LOG S: -1.82
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 3