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

• ChemBase ID: 855323
• Molecular Formular: C20H20ClN5O
• Molecular Mass: 381.8587
• Monoisotopic Mass: 381.13563797
• SMILES: c1(C(=O)N2CCCCC2)c2c(nc(c1)c1cnc(nc1)NC)ccc(c2)Cl
• Canonical SMILES: CNc1ncc(cn1)c1nc2ccc(cc2c(c1)C(=O)N1CCCCC1)Cl
• InChI: InChI=1S/C20H20ClN5O/c1-22-20-23-11-13(12-24-20)18-10-16(19(27)26-7-3-2-4-8-26)15-9-14(21)5-6-17(15)25-18/h5-6,9-12H,2-4,7-8H2,1H3,(H,22,23,24)
• InChIKey: NDKMGCPJUOOGSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[6-chloro-4-(piperidine-1-carbonyl)quinolin-2-yl]-N-methylpyrimidin-2-amine
• IUPAC Traditional name: 5-[6-chloro-4-(piperidine-1-carbonyl)quinolin-2-yl]-N-methylpyrimidin-2-amine
• Synonyms: 5-[6-chloro-4-(piperidin-1-ylcarbonyl)quinolin-2-yl]-N-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.257769
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.143951
• LogD (pH = 7.4): 3.144427
• Log P: 3.1444333
• Molar Refractivity: 107.3662 cm^3
• Polarizability: 42.26705 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: 3.36
• LOG S: -4.85
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 3