3-{[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 602417
• Molecular Formular: C16H20N6OS
• Molecular Mass: 344.4346
• Monoisotopic Mass: 344.14193029
• SMILES: n12c(nc(cc1NCCC(=O)Nc1nccs1)C(C)C)cc(n2)C
• Canonical SMILES: O=C(Nc1nccs1)CCNc1cc(nc2n1nc(c2)C)C(C)C
• InChI: InChI=1S/C16H20N6OS/c1-10(2)12-9-13(22-14(19-12)8-11(3)21-22)17-5-4-15(23)20-16-18-6-7-24-16/h6-10,17H,4-5H2,1-3H3,(H,18,20,23)
• InChIKey: BNOUYBXOHZQFBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-({5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: N~3~-(5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N~1~-1,3-thiazol-2-yl-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.768848
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2132678
• LogD (pH = 7.4): 2.2134638
• Log P: 2.213645
• Molar Refractivity: 105.3481 cm^3
• Polarizability: 34.879704 Å^3
• Polar Surface Area: 84.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.01
• LOG S: -4.28
• Polar Surface Area: 84.21 Å^2
• Rotatable Bonds: 6