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

• ChemBase ID: 340997
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: c1(C(=O)C2CN(c3c4c(ncn3)CCC4)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1nccn1C)C1CCCN(C1)c1ncnc2c1CCC2
• InChI: InChI=1S/C17H21N5O/c1-21-9-7-18-17(21)15(23)12-4-3-8-22(10-12)16-13-5-2-6-14(13)19-11-20-16/h7,9,11-12H,2-6,8,10H2,1H3
• InChIKey: ZGKIXRCMTWKQAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.565352
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6381278
• LogD (pH = 7.4): 2.089761
• Log P: 2.0998464
• Molar Refractivity: 89.2955 cm^3
• Polarizability: 32.880558 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.1
• LOG S: -2.41
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3