6-(2-hydroxyethyl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 823260
• Molecular Formular: C20H22N4O4
• Molecular Mass: 382.41308
• Monoisotopic Mass: 382.1641052
• SMILES: c12c(cnn1cc(cn2)CCO)C(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)NCC1COc2c(C1)cccc2OC
• InChI: InChI=1S/C20H22N4O4/c1-27-17-4-2-3-15-7-14(12-28-18(15)17)9-22-20(26)16-10-23-24-11-13(5-6-25)8-21-19(16)24/h2-4,8,10-11,14,25H,5-7,9,12H2,1H3,(H,22,26)
• InChIKey: XHBXHNYBVLFVCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-hydroxyethyl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: 6-(2-hydroxyethyl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: 6-(2-hydroxyethyl)-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.814454
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.87938553
• LogD (pH = 7.4): 0.8793874
• Log P: 0.87938887
• Molar Refractivity: 114.2548 cm^3
• Polarizability: 38.925674 Å^3
• Polar Surface Area: 97.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.41
• LOG S: -3.19
• Polar Surface Area: 97.98 Å^2
• Rotatable Bonds: 6