3-(4-methyl-1,3-thiazol-5-yl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)propanamide

• ChemBase ID: 638313
• Molecular Formular: C15H20N4OS2
• Molecular Mass: 336.4755
• Monoisotopic Mass: 336.10785328
• SMILES: c12=NCCCn1c(cs2)CCNC(=O)CCc1c(ncs1)C
• Canonical SMILES: Cc1ncsc1CCC(=O)NCCc1csc2=NCCCn12
• InChI: InChI=1S/C15H20N4OS2/c1-11-13(22-10-18-11)3-4-14(20)16-7-5-12-9-21-15-17-6-2-8-19(12)15/h9-10H,2-8H2,1H3,(H,16,20)
• InChIKey: IJQSJYMOQPYCAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1,3-thiazol-5-yl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)propanamide
• IUPAC Traditional name: 3-(4-methyl-1,3-thiazol-5-yl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)propanamide
• Synonyms: N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.361756
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.78918505
• LogD (pH = 7.4): 0.4623065
• Log P: 0.5785227
• Molar Refractivity: 92.4668 cm^3
• Polarizability: 34.608707 Å^3
• Polar Surface Area: 57.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.4
• LOG S: -2.0
• Polar Surface Area: 57.59 Å^2
• Rotatable Bonds: 6