5-(7-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-N-phenylpyrimidin-2-amine

• ChemBase ID: 603279
• Molecular Formular: C21H19FN4O
• Molecular Mass: 362.4001632
• Monoisotopic Mass: 362.15428947
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)C(c2c(CC1)ccc(c2)F)C
• Canonical SMILES: Fc1ccc2c(c1)C(C)N(CC2)C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C21H19FN4O/c1-14-19-11-17(22)8-7-15(19)9-10-26(14)20(27)16-12-23-21(24-13-16)25-18-5-3-2-4-6-18/h2-8,11-14H,9-10H2,1H3,(H,23,24,25)
• InChIKey: HXFFYNHYAMOAAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(7-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-N-phenylpyrimidin-2-amine
• IUPAC Traditional name: 5-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-phenylpyrimidin-2-amine
• Synonyms: 5-[(7-fluoro-1-methyl-3,4-dihydroisoquinolin-2(1H)-yl)carbonyl]-N-phenylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.806385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7900732
• LogD (pH = 7.4): 3.7900765
• Log P: 3.7900782
• Molar Refractivity: 102.5837 cm^3
• Polarizability: 37.98981 Å^3
• Polar Surface Area: 58.12 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 2.57
• LOG S: -4.04
• Polar Surface Area: 58.12 Å^2