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

• ChemBase ID: 750361
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: c1(N2CC(c3n(ccn3)CCOC)CCC2)c2c(ncn1)CCC2
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)c1ncnc2c1CCC2
• InChI: InChI=1S/C18H25N5O/c1-24-11-10-22-9-7-19-17(22)14-4-3-8-23(12-14)18-15-5-2-6-16(15)20-13-21-18/h7,9,13-14H,2-6,8,10-12H2,1H3
• InChIKey: JIIGYSACWZIFLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.99661446
• LogD (pH = 7.4): 2.1263702
• Log P: 2.2407432
• Molar Refractivity: 94.8997 cm^3
• Polarizability: 35.266563 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.32
• LOG S: -2.71
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 5