5-[4-(azonane-1-carbonyl)quinolin-2-yl]pyrimidin-2-amine

• ChemBase ID: 827611
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: c1(C(=O)N2CCCCCCCC2)cc(nc2c1cccc2)c1cnc(nc1)N
• Canonical SMILES: Nc1ncc(cn1)c1nc2ccccc2c(c1)C(=O)N1CCCCCCCC1
• InChI: InChI=1S/C22H25N5O/c23-22-24-14-16(15-25-22)20-13-18(17-9-5-6-10-19(17)26-20)21(28)27-11-7-3-1-2-4-8-12-27/h5-6,9-10,13-15H,1-4,7-8,11-12H2,(H2,23,24,25)
• InChIKey: ORGGSOXMCNXOLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(azonane-1-carbonyl)quinolin-2-yl]pyrimidin-2-amine
• IUPAC Traditional name: 5-[4-(azonane-1-carbonyl)quinolin-2-yl]pyrimidin-2-amine
• Synonyms: 5-[4-(azonan-1-ylcarbonyl)quinolin-2-yl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.284311
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.571639
• LogD (pH = 7.4): 3.572381
• Log P: 3.5723903
• Molar Refractivity: 110.871 cm^3
• Polarizability: 44.128506 Å^3
• Polar Surface Area: 85.0 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: 3.5
• LOG S: -4.93
• Polar Surface Area: 85.0 Å^2
• Rotatable Bonds: 2