1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase ID: 410929
• Molecular Formular: C17H23N5
• Molecular Mass: 297.39802
• Monoisotopic Mass: 297.19534576
• SMILES: c1(c2c(ncn1)CCC2)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: C1Cc2c(C1)c(ncn2)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C17H23N5/c1-3-15-16(4-1)18-13-19-17(15)21-10-5-14(6-11-21)7-12-22-9-2-8-20-22/h2,8-9,13-14H,1,3-7,10-12H2
• InChIKey: ITROWNQUVXZGLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC Traditional name: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-[2-(pyrazol-1-yl)ethyl]piperidine
• Synonyms: 4-{4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}-6,7-dihydro-5H-cyclopenta[d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3750772
• LogD (pH = 7.4): 2.6927104
• Log P: 2.6987965
• Molar Refractivity: 99.8422 cm^3
• Polarizability: 32.797832 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: 2.26
• LOG S: -3.3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4