5-[2-(aminomethyl)morpholine-4-carbonyl]-1,3-benzothiazol-2-amine

• ChemBase ID: 609313
• Molecular Formular: C13H16N4O2S
• Molecular Mass: 292.35674
• Monoisotopic Mass: 292.09939677
• SMILES: n1c(sc2c1cc(C(=O)N1CC(OCC1)CN)cc2)N
• Canonical SMILES: NCC1OCCN(C1)C(=O)c1ccc2c(c1)nc(s2)N
• InChI: InChI=1S/C13H16N4O2S/c14-6-9-7-17(3-4-19-9)12(18)8-1-2-11-10(5-8)16-13(15)20-11/h1-2,5,9H,3-4,6-7,14H2,(H2,15,16)
• InChIKey: XXZZBDVUJVMPKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(aminomethyl)morpholine-4-carbonyl]-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 5-[2-(aminomethyl)morpholine-4-carbonyl]-1,3-benzothiazol-2-amine
• Synonyms: 5-{[2-(aminomethyl)-4-morpholinyl]carbonyl}-1,3-benzothiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.231833
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6108432
• LogD (pH = 7.4): -1.3243479
• Log P: 0.31107104
• Molar Refractivity: 76.8687 cm^3
• Polarizability: 30.297934 Å^3
• Polar Surface Area: 94.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.12
• LOG S: -1.53
• Polar Surface Area: 94.47 Å^2
• Rotatable Bonds: 2