N-(3,4-dimethylphenyl)-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-amine

• ChemBase ID: 410953
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(c1nn2c(c1)nccc2)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H23N5O/c1-14-6-7-16(11-15(14)2)22-17-5-3-9-24(13-17)20(26)18-12-19-21-8-4-10-25(19)23-18/h4,6-8,10-12,17,22H,3,5,9,13H2,1-2H3
• InChIKey: BXJRZVAEKJPPAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethylphenyl)-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-amine
• IUPAC Traditional name: N-(3,4-dimethylphenyl)-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-amine
• Synonyms: N-(3,4-dimethylphenyl)-1-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9541554
• LogD (pH = 7.4): 3.1014771
• Log P: 3.1037216
• Molar Refractivity: 113.8498 cm^3
• Polarizability: 37.97163 Å^3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.98
• LOG S: -5.62
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 3