5-(propan-2-yl)-4-[3-(pyridin-3-yl)azetidin-1-yl]pyrimidine

• ChemBase ID: 359976
• Molecular Formular: C15H18N4
• Molecular Mass: 254.33022
• Monoisotopic Mass: 254.1531466
• SMILES: N1(c2c(C(C)C)cncn2)CC(C1)c1cnccc1
• Canonical SMILES: CC(c1cncnc1N1CC(C1)c1cccnc1)C
• InChI: InChI=1S/C15H18N4/c1-11(2)14-7-17-10-18-15(14)19-8-13(9-19)12-4-3-5-16-6-12/h3-7,10-11,13H,8-9H2,1-2H3
• InChIKey: XPWAJVMJAIUJHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)-4-[3-(pyridin-3-yl)azetidin-1-yl]pyrimidine
• IUPAC Traditional name: 5-isopropyl-4-[3-(pyridin-3-yl)azetidin-1-yl]pyrimidine
• Synonyms: 5-isopropyl-4-[3-(3-pyridinyl)-1-azetidinyl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9465468
• LogD (pH = 7.4): 2.275674
• Log P: 2.2811358
• Molar Refractivity: 76.9061 cm^3
• Polarizability: 28.533178 Å^3
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.49
• LOG S: -1.03
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 3