N3-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N1-(pyridin-3-yl)propane-1,3-diamine

• ChemBase ID: 600568
• Molecular Formular: C17H22N6
• Molecular Mass: 310.39678
• Monoisotopic Mass: 310.19059473
• SMILES: n12c(nc(cc1NCCCNc1cnccc1)C(C)C)ccn2
• Canonical SMILES: CC(c1cc(NCCCNc2cccnc2)n2c(n1)ccn2)C
• InChI: InChI=1S/C17H22N6/c1-13(2)15-11-17(23-16(22-15)6-10-21-23)20-9-4-8-19-14-5-3-7-18-12-14/h3,5-7,10-13,19-20H,4,8-9H2,1-2H3
• InChIKey: MQOFFBUJNUZLKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N1-(pyridin-3-yl)propane-1,3-diamine
• IUPAC Traditional name: N3-{5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}-N1-(pyridin-3-yl)propane-1,3-diamine
• Synonyms: N-(5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl)-N'-pyridin-3-ylpropane-1,3-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3974715
• LogD (pH = 7.4): 1.7003307
• Log P: 1.7067204
• Molar Refractivity: 104.0049 cm^3
• Polarizability: 34.327198 Å^3
• Polar Surface Area: 67.14 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: 1.63
• LOG S: -2.86
• Polar Surface Area: 67.14 Å^2
• Rotatable Bonds: 7