(5-{4-[1-(6-aminopyridine-3-carbonyl)pyrrolidin-3-yl]pyridin-2-yl}-2-fluorophenyl)methanol

• ChemBase ID: 437028
• Molecular Formular: C22H21FN4O2
• Molecular Mass: 392.4261432
• Monoisotopic Mass: 392.16485415
• SMILES: N1(C(=O)c2cnc(cc2)N)CC(c2cc(c3cc(c(cc3)F)CO)ncc2)CC1
• Canonical SMILES: OCc1cc(ccc1F)c1nccc(c1)C1CCN(C1)C(=O)c1ccc(nc1)N
• InChI: InChI=1S/C22H21FN4O2/c23-19-3-1-15(9-18(19)13-28)20-10-14(5-7-25-20)17-6-8-27(12-17)22(29)16-2-4-21(24)26-11-16/h1-5,7,9-11,17,28H,6,8,12-13H2,(H2,24,26)
• InChIKey: CYDOTTJCTGMRTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-{4-[1-(6-aminopyridine-3-carbonyl)pyrrolidin-3-yl]pyridin-2-yl}-2-fluorophenyl)methanol
• IUPAC Traditional name: (5-{4-[1-(6-aminopyridine-3-carbonyl)pyrrolidin-3-yl]pyridin-2-yl}-2-fluorophenyl)methanol
• Synonyms: [5-(4-{1-[(6-aminopyridin-3-yl)carbonyl]pyrrolidin-3-yl}pyridin-2-yl)-2-fluorophenyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.430035
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6977782
• LogD (pH = 7.4): 1.9110684
• Log P: 1.914427
• Molar Refractivity: 109.534 cm^3
• Polarizability: 41.786 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.17
• LOG S: -3.06
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 4