1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-N-(4-fluorophenyl)piperidin-3-amine

• ChemBase ID: 710425
• Molecular Formular: C19H21FN6O
• Molecular Mass: 368.4080432
• Monoisotopic Mass: 368.17608754
• SMILES: c1(n2c(nn1)nc(cc2C)C)C(=O)N1CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)C(=O)c1nnc2n1c(C)cc(n2)C
• InChI: InChI=1S/C19H21FN6O/c1-12-10-13(2)26-17(23-24-19(26)21-12)18(27)25-9-3-4-16(11-25)22-15-7-5-14(20)6-8-15/h5-8,10,16,22H,3-4,9,11H2,1-2H3
• InChIKey: ADCZJDOECVYJQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-N-(4-fluorophenyl)piperidin-3-amine
• IUPAC Traditional name: 1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-N-(4-fluorophenyl)piperidin-3-amine
• Synonyms: 1-[(5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)carbonyl]-N-(4-fluorophenyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6772596
• LogD (pH = 7.4): 0.735285
• Log P: 0.73607755
• Molar Refractivity: 104.8064 cm^3
• Polarizability: 36.835476 Å^3
• Polar Surface Area: 75.42 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: 1.78
• LOG S: -3.41
• Polar Surface Area: 75.42 Å^2
• Rotatable Bonds: 3