5-(propan-2-yl)-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 313552
• Molecular Formular: C17H17N7S
• Molecular Mass: 351.42878
• Monoisotopic Mass: 351.12661458
• SMILES: n12c(nc(cc1NCc1nc(sc1)c1ncccn1)C(C)C)ccn2
• Canonical SMILES: CC(c1cc(NCc2csc(n2)c2ncccn2)n2c(n1)ccn2)C
• InChI: InChI=1S/C17H17N7S/c1-11(2)13-8-15(24-14(23-13)4-7-21-24)20-9-12-10-25-17(22-12)16-18-5-3-6-19-16/h3-8,10-11,20H,9H2,1-2H3
• InChIKey: BEEIPIDTWZVGQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: 5-isopropyl-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: 5-isopropyl-N-{[2-(2-pyrimidinyl)-1,3-thiazol-4-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.951017
• LogD (pH = 7.4): 2.9510622
• Log P: 2.951063
• Molar Refractivity: 128.3532 cm^3
• Polarizability: 36.041973 Å^3
• Polar Surface Area: 80.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.38
• LOG S: -3.79
• Polar Surface Area: 80.89 Å^2
• Rotatable Bonds: 5