N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

• ChemBase ID: 635476
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: n12c(nnc1nc(cc2C)C)C(=O)NC(C1CC1)c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)NC(=O)c1nnc2n1c(C)cc(n2)C
• InChI: InChI=1S/C18H20N6O/c1-10-6-7-19-14(8-10)15(13-4-5-13)21-17(25)16-22-23-18-20-11(2)9-12(3)24(16)18/h6-9,13,15H,4-5H2,1-3H3,(H,21,25)
• InChIKey: CRUPGLHYPSYWHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.221132
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.64800763
• LogD (pH = 7.4): 0.7228135
• Log P: 0.7238635
• Molar Refractivity: 96.8613 cm^3
• Polarizability: 35.017403 Å^3
• Polar Surface Area: 85.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.39
• LOG S: -1.54
• Polar Surface Area: 85.07 Å^2
• Rotatable Bonds: 4