5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine

• ChemBase ID: 575862
• Molecular Formular: C18H18N6O
• Molecular Mass: 334.37512
• Monoisotopic Mass: 334.15420923
• SMILES: N1(C(=O)c2cnc(nc2)c2cnccc2)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C18H18N6O/c25-18(24-8-2-4-14(12-24)17-20-6-7-21-17)15-10-22-16(23-11-15)13-3-1-5-19-9-13/h1,3,5-7,9-11,14H,2,4,8,12H2,(H,20,21)
• InChIKey: LAUSFINGGYJZJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine
• IUPAC Traditional name: 5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine
• Synonyms: 5-{[3-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-(3-pyridinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868147
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.022118349
• LogD (pH = 7.4): 0.7854753
• Log P: 0.82920355
• Molar Refractivity: 103.886 cm^3
• Polarizability: 35.647285 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.59
• LOG S: -2.44
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 3