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

• ChemBase ID: 755403
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: c1(c(n2c(cc(=O)[nH]2)nc1)C)C(=O)N1CC(OCC1)CCCC(C)C
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)c1cnc2n(c1C)[nH]c(=O)c2)C
• InChI: InChI=1S/C18H26N4O3/c1-12(2)5-4-6-14-11-21(7-8-25-14)18(24)15-10-19-16-9-17(23)20-22(16)13(15)3/h9-10,12,14H,4-8,11H2,1-3H3,(H,20,23)
• InChIKey: RFLDQUCUEQZHKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.598301
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.180414
• LogD (pH = 7.4): 1.1576515
• Log P: 1.1812056
• Molar Refractivity: 105.8547 cm^3
• Polarizability: 36.21758 Å^3
• Polar Surface Area: 74.24 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: 1.66
• LOG S: -3.14
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5