1-[2-(quinolin-3-yl)pyrimidin-4-yl]pyrrolidin-3-ol

• ChemBase ID: 621335
• Molecular Formular: C17H16N4O
• Molecular Mass: 292.33514
• Monoisotopic Mass: 292.13241115
• SMILES: n1c(c2cc3c(nc2)cccc3)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C17H16N4O/c22-14-6-8-21(11-14)16-5-7-18-17(20-16)13-9-12-3-1-2-4-15(12)19-10-13/h1-5,7,9-10,14,22H,6,8,11H2
• InChIKey: AZYYWPJTAITMOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(quinolin-3-yl)pyrimidin-4-yl]pyrrolidin-3-ol
• IUPAC Traditional name: 1-[2-(quinolin-3-yl)pyrimidin-4-yl]pyrrolidin-3-ol
• Synonyms: 1-(2-quinolin-3-ylpyrimidin-4-yl)pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8299055
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.502857
• LogD (pH = 7.4): 2.6471572
• Log P: 2.6493528
• Molar Refractivity: 95.6557 cm^3
• Polarizability: 33.853172 Å^3
• Polar Surface Area: 62.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.05
• LOG S: -2.23
• Polar Surface Area: 62.14 Å^2
• Rotatable Bonds: 2