2-(1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}pyrrolidin-2-yl)-1,3-benzothiazole

• ChemBase ID: 712730
• Molecular Formular: C19H17N5OS
• Molecular Mass: 363.43618
• Monoisotopic Mass: 363.11538119
• SMILES: c1(C(=O)N2C(c3nc4c(s3)cccc4)CCC2)c(n2c(nc1)ccn2)C
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)N1CCCC1c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H17N5OS/c1-12-13(11-20-17-8-9-21-24(12)17)19(25)23-10-4-6-15(23)18-22-14-5-2-3-7-16(14)26-18/h2-3,5,7-9,11,15H,4,6,10H2,1H3
• InChIKey: PBQOOVZDNPPMSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}pyrrolidin-2-yl)-1,3-benzothiazole
• IUPAC Traditional name: 2-(1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}pyrrolidin-2-yl)-1,3-benzothiazole
• Synonyms: 6-{[2-(1,3-benzothiazol-2-yl)-1-pyrrolidinyl]carbonyl}-7-methylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.706064
• LogD (pH = 7.4): 2.7061446
• Log P: 2.7061455
• Molar Refractivity: 110.0917 cm^3
• Polarizability: 38.514397 Å^3
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.87
• LOG S: -4.56
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 2