1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine

• ChemBase ID: 598732
• Molecular Formular: C17H23N5
• Molecular Mass: 297.39802
• Monoisotopic Mass: 297.19534576
• SMILES: c1(N2CC(Cn3c(ncc3)C)CCC2)c2c(ncn1)CCC2
• Canonical SMILES: Cc1nccn1CC1CCCN(C1)c1ncnc2c1CCC2
• InChI: InChI=1S/C17H23N5/c1-13-18-7-9-21(13)10-14-4-3-8-22(11-14)17-15-5-2-6-16(15)19-12-20-17/h7,9,12,14H,2-6,8,10-11H2,1H3
• InChIKey: GHOXUZVNZFYQPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine
• IUPAC Traditional name: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3-[(2-methylimidazol-1-yl)methyl]piperidine
• Synonyms: 4-{3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-piperidinyl}-6,7-dihydro-5H-cyclopenta[d]pyrimidine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 88.4542 cm^3
• Polarizability: 32.72645 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8394025
• LogD (pH = 7.4): 1.9239368
• Log P: 2.174149

供应商提供(Chembridge)

• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 1.62
• LOG S: -2.75