N1-(4-methylpyridin-2-yl)-N2-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]ethane-1,2-diamine

• ChemBase ID: 694274
• Molecular Formular: C17H22N6
• Molecular Mass: 310.39678
• Monoisotopic Mass: 310.19059473
• SMILES: n12c(nc(cc1NCCNc1nccc(c1)C)C(C)C)ccn2
• Canonical SMILES: Cc1ccnc(c1)NCCNc1cc(nc2n1ncc2)C(C)C
• InChI: InChI=1S/C17H22N6/c1-12(2)14-11-17(23-16(22-14)5-7-21-23)20-9-8-19-15-10-13(3)4-6-18-15/h4-7,10-12,20H,8-9H2,1-3H3,(H,18,19)
• InChIKey: HFEFPUHJNXAACL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1-(4-methylpyridin-2-yl)-N2-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]ethane-1,2-diamine
• IUPAC Traditional name: N2-{5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}-N1-(4-methylpyridin-2-yl)ethane-1,2-diamine
• Synonyms: (5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl){2-[(4-methyl-2-pyridinyl)amino]ethyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3977264
• LogD (pH = 7.4): 2.4606264
• Log P: 2.7546396
• Molar Refractivity: 104.4942 cm^3
• Polarizability: 34.24862 Å^3
• Polar Surface Area: 67.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.13
• LOG S: -4.14
• Polar Surface Area: 67.14 Å^2
• Rotatable Bonds: 6