N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide

• ChemBase ID: 578279
• Molecular Formular: C18H20N4O2S
• Molecular Mass: 356.442
• Monoisotopic Mass: 356.1306969
• SMILES: n1c(sc2c1cccc2)CCNC(=O)CCc1c(nc(nc1C)O)C
• Canonical SMILES: O=C(CCc1c(C)nc(nc1C)O)NCCc1nc2c(s1)cccc2
• InChI: InChI=1S/C18H20N4O2S/c1-11-13(12(2)21-18(24)20-11)7-8-16(23)19-10-9-17-22-14-5-3-4-6-15(14)25-17/h3-6H,7-10H2,1-2H3,(H,19,23)(H,20,21,24)
• InChIKey: MBMOITVDVMQDPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide
• IUPAC Traditional name: N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide
• Synonyms: N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.357406
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3615186
• LogD (pH = 7.4): 2.3616233
• Log P: 2.3616252
• Molar Refractivity: 96.1694 cm^3
• Polarizability: 37.984413 Å^3
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.12
• LOG S: -3.61
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 6