5,7-dimethyl-N-[3-(pyridin-2-yl)propyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

• ChemBase ID: 721122
• Molecular Formular: C16H18N6O
• Molecular Mass: 310.35372
• Monoisotopic Mass: 310.15420923
• SMILES: n12c(nnc1C(=O)NCCCc1ncccc1)nc(cc2C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)nnc2C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C16H18N6O/c1-11-10-12(2)22-14(20-21-16(22)19-11)15(23)18-9-5-7-13-6-3-4-8-17-13/h3-4,6,8,10H,5,7,9H2,1-2H3,(H,18,23)
• InChIKey: UZWYIQDEJMKYGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-N-[3-(pyridin-2-yl)propyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: 5,7-dimethyl-N-[3-(pyridin-2-yl)propyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• Synonyms: 5,7-dimethyl-N-(3-pyridin-2-ylpropyl)[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.28135
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3037968
• LogD (pH = 7.4): -0.2570504
• Log P: -0.25641748
• Molar Refractivity: 89.5872 cm^3
• Polarizability: 32.144478 Å^3
• Polar Surface Area: 85.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.06
• LOG S: -1.07
• Polar Surface Area: 85.07 Å^2
• Rotatable Bonds: 5