1-{2-[3-(pyridin-3-yl)azetidin-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol

• ChemBase ID: 557612
• Molecular Formular: C16H19N5O
• Molecular Mass: 297.35496
• Monoisotopic Mass: 297.15896025
• SMILES: n1c(N2CC(C2)c2cnccc2)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C16H19N5O/c22-14-4-7-20(11-14)15-3-6-18-16(19-15)21-9-13(10-21)12-2-1-5-17-8-12/h1-3,5-6,8,13-14,22H,4,7,9-11H2
• InChIKey: HYYMHLVBFAEYLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(pyridin-3-yl)azetidin-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol
• IUPAC Traditional name: 1-{2-[3-(pyridin-3-yl)azetidin-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol
• Synonyms: 1-{2-[3-(3-pyridinyl)-1-azetidinyl]-4-pyrimidinyl}-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.829905
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.2713323
• LogD (pH = 7.4): 0.9653971
• Log P: 1.0810565
• Molar Refractivity: 85.9488 cm^3
• Polarizability: 31.49136 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.36
• LOG S: -0.38
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 3