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

• ChemBase ID: 601254
• Molecular Formular: C15H15N5OS
• Molecular Mass: 313.3775
• Monoisotopic Mass: 313.09973113
• SMILES: c1(nc(sc1)NC)C(=O)N1CC(c2nc3c([nH]2)cccc3)C1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H15N5OS/c1-16-15-19-12(8-22-15)14(21)20-6-9(7-20)13-17-10-4-2-3-5-11(10)18-13/h2-5,8-9H,6-7H2,1H3,(H,16,19)(H,17,18)
• InChIKey: UFGLQUBXRSKWFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 32.63551 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.697458
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3860222
• LogD (pH = 7.4): 1.5715675
• Log P: 1.5746121
• Molar Refractivity: 85.0707 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 2
• Log P: -0.22
• LOG S: -2.61