1-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}pyrrolidin-3-yl)-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 667731
• Molecular Formular: C16H21N5
• Molecular Mass: 283.37144
• Monoisotopic Mass: 283.1796957
• SMILES: n1(nc(cc1C)C)C1CN(c2c3c(ncn2)CCC3)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)c1ncnc2c1CCC2
• InChI: InChI=1S/C16H21N5/c1-11-8-12(2)21(19-11)13-6-7-20(9-13)16-14-4-3-5-15(14)17-10-18-16/h8,10,13H,3-7,9H2,1-2H3
• InChIKey: RHWBLLVFDVNBIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}pyrrolidin-3-yl)-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 1-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}pyrrolidin-3-yl)-3,5-dimethylpyrazole
• Synonyms: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8252715
• LogD (pH = 7.4): 2.1366737
• Log P: 2.1425526
• Molar Refractivity: 95.222 cm^3
• Polarizability: 30.798988 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.04
• LOG S: -3.01
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 2