3-chloro-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase ID: 780893
• Molecular Formular: C17H21ClN6O
• Molecular Mass: 360.84124
• Monoisotopic Mass: 360.146537
• SMILES: c12c(c(nn1cc(cn2)C)C(=O)NC(Cn1cncc1)C(C)(C)C)Cl
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C17H21ClN6O/c1-11-7-20-15-13(18)14(22-24(15)8-11)16(25)21-12(17(2,3)4)9-23-6-5-19-10-23/h5-8,10,12H,9H2,1-4H3,(H,21,25)
• InChIKey: HSXSWKLUMNNYGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: 3-chloro-N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• Synonyms: 3-chloro-N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.293057
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2881558
• LogD (pH = 7.4): 2.7524784
• Log P: 2.8196034
• Molar Refractivity: 106.9757 cm^3
• Polarizability: 36.431637 Å^3
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.7
• LOG S: -2.43
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 5