5-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]pyrimidine

• ChemBase ID: 543045
• Molecular Formular: C14H14N4O
• Molecular Mass: 254.28716
• Monoisotopic Mass: 254.11676109
• SMILES: C(=O)(N1CCCC1)c1cc(c2cncnc2)ncc1
• Canonical SMILES: O=C(c1ccnc(c1)c1cncnc1)N1CCCC1
• InChI: InChI=1S/C14H14N4O/c19-14(18-5-1-2-6-18)11-3-4-17-13(7-11)12-8-15-10-16-9-12/h3-4,7-10H,1-2,5-6H2
• InChIKey: JNFWFYFXXXQTKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]pyrimidine
• IUPAC Traditional name: 5-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]pyrimidine
• Synonyms: 5-[4-(pyrrolidin-1-ylcarbonyl)pyridin-2-yl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5688064
• LogD (pH = 7.4): 0.56892705
• Log P: 0.5689286
• Molar Refractivity: 71.7424 cm^3
• Polarizability: 28.067894 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.83
• LOG S: -1.66
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 2