2-{4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-hydroxy-1,4-diazepan-1-yl}pyridine-3-carbonitrile

• ChemBase ID: 646650
• Molecular Formular: C16H18FN7O
• Molecular Mass: 343.3588232
• Monoisotopic Mass: 343.15568645
• SMILES: n1c(N2CC(CN(c3c(C#N)cccn3)CC2)O)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)N1CCN(CC(C1)O)c1ncccc1C#N
• InChI: InChI=1S/C16H18FN7O/c1-19-14-13(17)8-21-16(22-14)24-6-5-23(9-12(25)10-24)15-11(7-18)3-2-4-20-15/h2-4,8,12,25H,5-6,9-10H2,1H3,(H,19,21,22)
• InChIKey: PBBWUSBHSXINSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-hydroxy-1,4-diazepan-1-yl}pyridine-3-carbonitrile
• IUPAC Traditional name: 2-{4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-hydroxy-1,4-diazepan-1-yl}pyridine-3-carbonitrile
• Synonyms: 2-{4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-hydroxy-1,4-diazepan-1-yl}nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.479899
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.2362792
• LogD (pH = 7.4): 1.3849934
• Log P: 1.387289
• Molar Refractivity: 94.2099 cm^3
• Polarizability: 33.18962 Å^3
• Polar Surface Area: 101.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.78
• LOG S: -3.49
• Polar Surface Area: 101.2 Å^2
• Rotatable Bonds: 3