N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine

• ChemBase ID: 843440
• Molecular Formular: C18H18FN5
• Molecular Mass: 323.3674232
• Monoisotopic Mass: 323.15462382
• SMILES: c1(c2c(ncn1)CCC2)N(Cc1cn(nc1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(c1ncnc2c1CCC2)C
• InChI: InChI=1S/C18H18FN5/c1-23(18-16-3-2-4-17(16)20-12-21-18)10-13-9-22-24(11-13)15-7-5-14(19)6-8-15/h5-9,11-12H,2-4,10H2,1H3
• InChIKey: JSZMHUXHRKPHJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• IUPAC Traditional name: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• Synonyms: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2696471
• LogD (pH = 7.4): 3.580918
• Log P: 3.5868318
• Molar Refractivity: 93.1125 cm^3
• Polarizability: 34.3168 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.54
• LOG S: -4.58
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4