N-(2-amino-4-methyl-1,3-benzothiazol-6-yl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase ID: 444830
• Molecular Formular: C17H20N6OS
• Molecular Mass: 356.4453
• Monoisotopic Mass: 356.14193029
• SMILES: n12nc(cc1CNCC2)CCC(=O)Nc1cc2c(nc(s2)N)c(c1)C
• Canonical SMILES: O=C(Nc1cc(C)c2c(c1)sc(n2)N)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H20N6OS/c1-10-6-12(8-14-16(10)21-17(18)25-14)20-15(24)3-2-11-7-13-9-19-4-5-23(13)22-11/h6-8,19H,2-5,9H2,1H3,(H2,18,21)(H,20,24)
• InChIKey: ZIEAHHQJFOTNGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-amino-4-methyl-1,3-benzothiazol-6-yl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC Traditional name: N-(2-amino-4-methyl-1,3-benzothiazol-6-yl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• Synonyms: N-(2-amino-4-methyl-1,3-benzothiazol-6-yl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.743634
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.5772081
• LogD (pH = 7.4): 1.1679276
• Log P: 1.6074371
• Molar Refractivity: 110.1656 cm^3
• Polarizability: 37.87298 Å^3
• Polar Surface Area: 97.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.5
• LOG S: -2.23
• Polar Surface Area: 97.86 Å^2
• Rotatable Bonds: 4