N-(hexahydro-1H-pyrrolizin-7a-ylmethyl)-2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 648521
• Molecular Formular: C18H27N5
• Molecular Mass: 313.44048
• Monoisotopic Mass: 313.22664589
• SMILES: n12c(nc(cc1NCC13N(CCC3)CCC1)C(C)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCC12CCCN2CCC1)C(C)C
• InChI: InChI=1S/C18H27N5/c1-13(2)15-11-16(23-17(20-15)10-14(3)21-23)19-12-18-6-4-8-22(18)9-5-7-18/h10-11,13,19H,4-9,12H2,1-3H3
• InChIKey: WGEFQVOEHAFYLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(hexahydro-1H-pyrrolizin-7a-ylmethyl)-2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: N-(hexahydropyrrolizin-7a-ylmethyl)-5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: 5-isopropyl-2-methyl-N-(tetrahydro-1H-pyrrolizin-7a(5H)-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8998276
• LogD (pH = 7.4): 0.18415877
• Log P: 2.5350795
• Molar Refractivity: 104.266 cm^3
• Polarizability: 35.53033 Å^3
• Polar Surface Area: 45.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.34
• LOG S: -3.33
• Polar Surface Area: 45.46 Å^2
• Rotatable Bonds: 4