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

• ChemBase ID: 336120
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: c1(n2c(nn1)nc(cc2C)C)C(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: Cc1cc(C)n2c(n1)nnc2C(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C19H22N6O2/c1-13-10-14(2)25-17(22-23-19(25)21-13)18(26)24(12-16-7-5-9-27-16)11-15-6-3-4-8-20-15/h3-4,6,8,10,16H,5,7,9,11-12H2,1-2H3
• InChIKey: DNDWMGZGJGZKHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.1574971
• LogD (pH = 7.4): -0.14005367
• Log P: -0.13982634
• Molar Refractivity: 103.2842 cm^3
• Polarizability: 37.646893 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.24
• LOG S: -2.09
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 5