2-(pyridin-3-yl)-5-[3-(pyridin-3-yl)azetidine-1-carbonyl]pyrimidine

• ChemBase ID: 316107
• Molecular Formular: C18H15N5O
• Molecular Mass: 317.3446
• Monoisotopic Mass: 317.12766013
• SMILES: N1(C(=O)c2cnc(nc2)c2cnccc2)CC(C1)c1cnccc1
• Canonical SMILES: O=C(N1CC(C1)c1cccnc1)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C18H15N5O/c24-18(23-11-16(12-23)13-3-1-5-19-7-13)15-9-21-17(22-10-15)14-4-2-6-20-8-14/h1-10,16H,11-12H2
• InChIKey: AJEZPIOGDHNLPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yl)-5-[3-(pyridin-3-yl)azetidine-1-carbonyl]pyrimidine
• IUPAC Traditional name: 2-(pyridin-3-yl)-5-[3-(pyridin-3-yl)azetidine-1-carbonyl]pyrimidine
• Synonyms: 2-(3-pyridinyl)-5-{[3-(3-pyridinyl)-1-azetidinyl]carbonyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6239669
• LogD (pH = 7.4): 0.7162557
• Log P: 0.71757436
• Molar Refractivity: 100.0992 cm^3
• Polarizability: 34.2459 Å^3
• Polar Surface Area: 71.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.51
• LOG S: -1.09
• Polar Surface Area: 71.87 Å^2
• Rotatable Bonds: 3