N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 825737
• Molecular Formular: C16H22N6S
• Molecular Mass: 330.45108
• Monoisotopic Mass: 330.16266573
• SMILES: n12c(nc(cc1NCCSCc1c(nc[nH]1)C)C(C)C)ccn2
• Canonical SMILES: CC(c1cc(NCCSCc2[nH]cnc2C)n2c(n1)ccn2)C
• InChI: InChI=1S/C16H22N6S/c1-11(2)13-8-16(22-15(21-13)4-5-20-22)17-6-7-23-9-14-12(3)18-10-19-14/h4-5,8,10-11,17H,6-7,9H2,1-3H3,(H,18,19)
• InChIKey: XJHZVPUPZATXAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.155436
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.00117
• LogD (pH = 7.4): 1.7306007
• Log P: 1.7799921
• Molar Refractivity: 106.3791 cm^3
• Polarizability: 35.729534 Å^3
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.42
• LOG S: -3.68
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 7