2-methyl-6-[3-(phenylamino)piperidine-1-carbonyl]-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 784287
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: n12c(=O)c(C(=O)N3CC(Nc4ccccc4)CCC3)c[nH]c1cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)[nH]cc(c2=O)C(=O)N1CCCC(C1)Nc1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-13-10-17-20-11-16(19(26)24(17)22-13)18(25)23-9-5-8-15(12-23)21-14-6-3-2-4-7-14/h2-4,6-7,10-11,15,20-21H,5,8-9,12H2,1H3
• InChIKey: LTBWEPCVDCPBNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-[3-(phenylamino)piperidine-1-carbonyl]-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 2-methyl-6-[3-(phenylamino)piperidine-1-carbonyl]-4H-pyrazolo[1,5-a]pyrimidin-7-one
• Synonyms: 6-[(3-anilino-1-piperidinyl)carbonyl]-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.883068
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.163287
• LogD (pH = 7.4): 1.203971
• Log P: 1.2046529
• Molar Refractivity: 100.6023 cm^3
• Polarizability: 36.920967 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.27
• LOG S: -3.3
• Polar Surface Area: 82.5 Å^2
• Rotatable Bonds: 3