N-[(1S,2R)-2-aminocyclobutyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase ID: 644118
• Molecular Formular: C13H18N6O
• Molecular Mass: 274.32162
• Monoisotopic Mass: 274.15420923
• SMILES: c12n(c(cc(n1)C(=O)N[C@@H]1[C@@H](CC1)N)C(C)C)ncn2
• Canonical SMILES: CC(c1cc(nc2n1ncn2)C(=O)N[C@H]1CC[C@H]1N)C
• InChI: InChI=1S/C13H18N6O/c1-7(2)11-5-10(18-13-15-6-16-19(11)13)12(20)17-9-4-3-8(9)14/h5-9H,3-4,14H2,1-2H3,(H,17,20)/t8-,9+/m1/s1
• InChIKey: FUGACOOSQWJCCA-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-aminocyclobutyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(1S,2R)-2-aminocyclobutyl]-7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• Synonyms: N-[(1S*,2R*)-2-aminocyclobutyl]-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 98.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.005752
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4668722
• LogD (pH = 7.4): -1.3292736
• Log P: 0.48812363
• Molar Refractivity: 86.1845 cm^3
• Polarizability: 28.006935 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 98.2 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 2
• Log P: -0.88
• LOG S: -1.76