N-[3-(1H-imidazol-1-yl)propyl]-2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 515562
• Molecular Formular: C20H22N6
• Molecular Mass: 346.42888
• Monoisotopic Mass: 346.19059473
• SMILES: c12n(nc(c2C)C)c(cc(n1)c1ccccc1)NCCCn1cncc1
• Canonical SMILES: Cc1nn2c(c1C)nc(cc2NCCCn1ccnc1)c1ccccc1
• InChI: InChI=1S/C20H22N6/c1-15-16(2)24-26-19(22-9-6-11-25-12-10-21-14-25)13-18(23-20(15)26)17-7-4-3-5-8-17/h3-5,7-8,10,12-14,22H,6,9,11H2,1-2H3
• InChIKey: MEYVRQIXASEPGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3266842
• LogD (pH = 7.4): 2.7911267
• Log P: 2.8597956
• Molar Refractivity: 114.4235 cm^3
• Polarizability: 39.866535 Å^3
• Polar Surface Area: 60.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.31
• LOG S: -4.55
• Polar Surface Area: 60.04 Å^2
• Rotatable Bonds: 6