1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-(6-methoxynaphthalene-2-carbonyl)piperidine

• ChemBase ID: 364333
• Molecular Formular: C26H26N4O3
• Molecular Mass: 442.50964
• Monoisotopic Mass: 442.20049071
• SMILES: c12n(nc(c1)C(=O)N1CC(C(=O)c3cc4c(cc(cc4)OC)cc3)CCC1)c(cc(n2)C)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)C(=O)c1nn2c(c1)nc(cc2C)C
• InChI: InChI=1S/C26H26N4O3/c1-16-11-17(2)30-24(27-16)14-23(28-30)26(32)29-10-4-5-21(15-29)25(31)20-7-6-19-13-22(33-3)9-8-18(19)12-20/h6-9,11-14,21H,4-5,10,15H2,1-3H3
• InChIKey: LIVFAXOZFUTTDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-(6-methoxynaphthalene-2-carbonyl)piperidine
• IUPAC Traditional name: 1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-(6-methoxynaphthalene-2-carbonyl)piperidine
• Synonyms: {1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-3-piperidinyl}(6-methoxy-2-naphthyl)methanone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 4.3
• LOG S: -5.65
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6

JChem

• LogD (pH = 5.5): 3.4828053
• LogD (pH = 7.4): 3.4828095
• Log P: 3.4828095
• Molar Refractivity: 136.973 cm^3
• Polarizability: 48.741253 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 16.315838
• H Acceptors: 5
• H Donor: 0