2-amino-N-[(1S,2R)-2-aminocyclobutyl]-4-methyl-1,3-benzothiazole-6-carboxamide

• ChemBase ID: 597303
• Molecular Formular: C13H16N4OS
• Molecular Mass: 276.35734
• Monoisotopic Mass: 276.10448215
• SMILES: n1c(sc2c1c(cc(C(=O)N[C@@H]1[C@@H](CC1)N)c2)C)N
• Canonical SMILES: N[C@@H]1CC[C@@H]1NC(=O)c1cc(C)c2c(c1)sc(n2)N
• InChI: InChI=1S/C13H16N4OS/c1-6-4-7(5-10-11(6)17-13(15)19-10)12(18)16-9-3-2-8(9)14/h4-5,8-9H,2-3,14H2,1H3,(H2,15,17)(H,16,18)/t8-,9+/m1/s1
• InChIKey: HGADOLWUBNCELK-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[(1S,2R)-2-aminocyclobutyl]-4-methyl-1,3-benzothiazole-6-carboxamide
• IUPAC Traditional name: 2-amino-N-[(1S,2R)-2-aminocyclobutyl]-4-methyl-1,3-benzothiazole-6-carboxamide
• Synonyms: 2-amino-N-[(1S*,2R*)-2-aminocyclobutyl]-4-methyl-1,3-benzothiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.787003
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7023445
• LogD (pH = 7.4): -0.5329648
• Log P: 1.2848814
• Molar Refractivity: 75.1499 cm^3
• Polarizability: 29.511898 Å^3
• Polar Surface Area: 94.03 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 3
• Log P: 0.41
• LOG S: -1.57
• Polar Surface Area: 94.03 Å^2