7-methyl-6-[2-(2-phenylethyl)morpholine-4-carbonyl]-1H,2H-pyrazolo[1,5-a]pyrimidin-2-one

• ChemBase ID: 461375
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(c(n2c(cc(=O)[nH]2)nc1)C)C(=O)N1CC(OCC1)CCc1ccccc1
• Canonical SMILES: O=C(c1cnc2n(c1C)[nH]c(=O)c2)N1CCOC(C1)CCc1ccccc1
• InChI: InChI=1S/C20H22N4O3/c1-14-17(12-21-18-11-19(25)22-24(14)18)20(26)23-9-10-27-16(13-23)8-7-15-5-3-2-4-6-15/h2-6,11-12,16H,7-10,13H2,1H3,(H,22,25)
• InChIKey: OPPVLOYAWVZMIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-6-[2-(2-phenylethyl)morpholine-4-carbonyl]-1H,2H-pyrazolo[1,5-a]pyrimidin-2-one
• IUPAC Traditional name: 7-methyl-6-[2-(2-phenylethyl)morpholine-4-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-2-one
• Synonyms: 7-methyl-6-{[2-(2-phenylethyl)-4-morpholinyl]carbonyl}pyrazolo[1,5-a]pyrimidin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.627983
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1381266
• LogD (pH = 7.4): 1.1168063
• Log P: 1.1388532
• Molar Refractivity: 112.1991 cm^3
• Polarizability: 38.355957 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.26
• LOG S: -2.95
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4