N-propyl-5-{[3-(pyridin-4-yl)azetidin-1-yl]methyl}pyrimidin-2-amine

• ChemBase ID: 491387
• Molecular Formular: C16H21N5
• Molecular Mass: 283.37144
• Monoisotopic Mass: 283.1796957
• SMILES: N1(CC(C1)c1ccncc1)Cc1cnc(nc1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1CC(C1)c1ccncc1
• InChI: InChI=1S/C16H21N5/c1-2-5-18-16-19-8-13(9-20-16)10-21-11-15(12-21)14-3-6-17-7-4-14/h3-4,6-9,15H,2,5,10-12H2,1H3,(H,18,19,20)
• InChIKey: KBVZQUZSWBXXFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-propyl-5-{[3-(pyridin-4-yl)azetidin-1-yl]methyl}pyrimidin-2-amine
• IUPAC Traditional name: N-propyl-5-{[3-(pyridin-4-yl)azetidin-1-yl]methyl}pyrimidin-2-amine
• Synonyms: N-propyl-5-{[3-(4-pyridinyl)-1-azetidinyl]methyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.871959
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.44256932
• LogD (pH = 7.4): 1.0919465
• Log P: 1.3059167
• Molar Refractivity: 85.9283 cm^3
• Polarizability: 31.979986 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.84
• LOG S: 0.32
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 6