N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase ID: 633766
• Molecular Formular: C20H21N7
• Molecular Mass: 359.42764
• Monoisotopic Mass: 359.18584371
• SMILES: c1(cn(nc1)C)c1nc(NC(CCn2cncc2)c2ccccc2)ncc1
• Canonical SMILES: Cn1ncc(c1)c1ccnc(n1)NC(c1ccccc1)CCn1cncc1
• InChI: InChI=1S/C20H21N7/c1-26-14-17(13-23-26)18-7-9-22-20(24-18)25-19(16-5-3-2-4-6-16)8-11-27-12-10-21-15-27/h2-7,9-10,12-15,19H,8,11H2,1H3,(H,22,24,25)
• InChIKey: HYHRDSHKPQGANK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[3-(imidazol-1-yl)-1-phenylpropyl]-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• Synonyms: N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.990149
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8784735
• LogD (pH = 7.4): 2.3446925
• Log P: 2.4133623
• Molar Refractivity: 117.6184 cm^3
• Polarizability: 40.659145 Å^3
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.3
• LOG S: -3.79
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 7