5-[6-fluoro-4-(pyrrolidine-1-carbonyl)quinolin-2-yl]-N-methylpyrimidin-2-amine

• ChemBase ID: 864728
• Molecular Formular: C19H18FN5O
• Molecular Mass: 351.3775232
• Monoisotopic Mass: 351.14953844
• SMILES: c1(C(=O)N2CCCC2)c2c(nc(c1)c1cnc(nc1)NC)ccc(c2)F
• Canonical SMILES: CNc1ncc(cn1)c1nc2ccc(cc2c(c1)C(=O)N1CCCC1)F
• InChI: InChI=1S/C19H18FN5O/c1-21-19-22-10-12(11-23-19)17-9-15(18(26)25-6-2-3-7-25)14-8-13(20)4-5-16(14)24-17/h4-5,8-11H,2-3,6-7H2,1H3,(H,21,22,23)
• InChIKey: QJCFGFPFHQZOGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[6-fluoro-4-(pyrrolidine-1-carbonyl)quinolin-2-yl]-N-methylpyrimidin-2-amine
• IUPAC Traditional name: 5-[6-fluoro-4-(pyrrolidine-1-carbonyl)quinolin-2-yl]-N-methylpyrimidin-2-amine
• Synonyms: 5-[6-fluoro-4-(pyrrolidin-1-ylcarbonyl)quinolin-2-yl]-N-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.271662
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2380347
• LogD (pH = 7.4): 2.2385156
• Log P: 2.2385218
• Molar Refractivity: 98.1768 cm^3
• Polarizability: 38.207226 Å^3
• Polar Surface Area: 71.01 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: 2.23
• LOG S: -3.67
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 3