N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase ID: 601919
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: c12n(nc(c1)C(=O)NCC1Cc3c(OC1)cccc3)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H20N4O2/c1-12-7-13(2)23-18(21-12)9-16(22-23)19(24)20-10-14-8-15-5-3-4-6-17(15)25-11-14/h3-7,9,14H,8,10-11H2,1-2H3,(H,20,24)
• InChIKey: QEJFPFUEPHQATN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• Synonyms: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.924988
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2325263
• LogD (pH = 7.4): 2.2325304
• Log P: 2.2325306
• Molar Refractivity: 105.5899 cm^3
• Polarizability: 35.669548 Å^3
• Polar Surface Area: 68.52 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: 2.22
• LOG S: -3.55
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 3