N-[(1S,2R)-2-aminocyclobutyl]-3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}propanamide

• ChemBase ID: 428045
• Molecular Formular: C14H19N5O
• Molecular Mass: 273.33356
• Monoisotopic Mass: 273.15896025
• SMILES: n1(c(nc2c1nccc2)CCC(=O)N[C@@H]1[C@@H](CC1)N)C
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1N)CCc1nc2c(n1C)nccc2
• InChI: InChI=1S/C14H19N5O/c1-19-12(17-11-3-2-8-16-14(11)19)6-7-13(20)18-10-5-4-9(10)15/h2-3,8-10H,4-7,15H2,1H3,(H,18,20)/t9-,10+/m1/s1
• InChIKey: SUNXRKARGXWHCF-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-aminocyclobutyl]-3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}propanamide
• IUPAC Traditional name: N-[(1S,2R)-2-aminocyclobutyl]-3-{3-methylimidazo[4,5-b]pyridin-2-yl}propanamide
• Synonyms: N-[(1S*,2R*)-2-aminocyclobutyl]-3-(3-methyl-3H-imidazo[4,5-b]pyridin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.576464
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.229333
• LogD (pH = 7.4): -2.0917788
• Log P: -0.27402157
• Molar Refractivity: 74.545 cm^3
• Polarizability: 29.748466 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.92
• LOG S: -1.72
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 4