N-{[5-methyl-7-(2-methylquinolin-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase ID: 557863
• Molecular Formular: C27H23N5O2
• Molecular Mass: 449.50382
• Monoisotopic Mass: 449.185175
• SMILES: c1(nn2c(c1)nccc2)C(=O)NCC1Oc2c(c3cc4c(nc(cc4)C)cc3)cc(cc2C1)C
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1ccc2c(c1)ccc(n2)C)CNC(=O)c1nn2c(c1)nccc2
• InChI: InChI=1S/C27H23N5O2/c1-16-10-20-13-21(15-29-27(33)24-14-25-28-8-3-9-32(25)31-24)34-26(20)22(11-16)18-6-7-23-19(12-18)5-4-17(2)30-23/h3-12,14,21H,13,15H2,1-2H3,(H,29,33)
• InChIKey: QJWBTDRRJJOGOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-methyl-7-(2-methylquinolin-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: N-{[5-methyl-7-(2-methylquinolin-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• Synonyms: N-{[5-methyl-7-(2-methyl-6-quinolinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.887429
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.178723
• LogD (pH = 7.4): 4.3046393
• Log P: 4.306516
• Molar Refractivity: 139.5989 cm^3
• Polarizability: 51.40983 Å^3
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.99
• LOG S: -8.36
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 4