5-[3-(1H-1,3-benzodiazol-2-yl)azetidine-1-carbonyl]-4-methyl-1,3-thiazol-2-amine

• ChemBase ID: 478900
• Molecular Formular: C15H15N5OS
• Molecular Mass: 313.3775
• Monoisotopic Mass: 313.09973113
• SMILES: c1(C(=O)N2CC(c3nc4c([nH]3)cccc4)C2)c(nc(s1)N)C
• Canonical SMILES: Nc1nc(c(s1)C(=O)N1CC(C1)c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C15H15N5OS/c1-8-12(22-15(16)17-8)14(21)20-6-9(7-20)13-18-10-4-2-3-5-11(10)19-13/h2-5,9H,6-7H2,1H3,(H2,16,17)(H,18,19)
• InChIKey: FWCRCZHEDRBFQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(1H-1,3-benzodiazol-2-yl)azetidine-1-carbonyl]-4-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-[3-(1H-1,3-benzodiazol-2-yl)azetidine-1-carbonyl]-4-methyl-1,3-thiazol-2-amine
• Synonyms: 5-{[3-(1H-benzimidazol-2-yl)azetidin-1-yl]carbonyl}-4-methyl-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.697439
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.95994395
• LogD (pH = 7.4): 1.1477933
• Log P: 1.1508673
• Molar Refractivity: 84.3249 cm^3
• Polarizability: 32.557487 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.04
• LOG S: -2.83
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 2