5-[4-(3-methylpiperidine-1-carbonyl)quinolin-2-yl]pyrimidin-2-amine

• ChemBase ID: 700076
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: c1(C(=O)N2CC(CCC2)C)cc(nc2c1cccc2)c1cnc(nc1)N
• Canonical SMILES: CC1CCCN(C1)C(=O)c1cc(nc2c1cccc2)c1cnc(nc1)N
• InChI: InChI=1S/C20H21N5O/c1-13-5-4-8-25(12-13)19(26)16-9-18(14-10-22-20(21)23-11-14)24-17-7-3-2-6-15(16)17/h2-3,6-7,9-11,13H,4-5,8,12H2,1H3,(H2,21,22,23)
• InChIKey: LAZSYIXMKCQRQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(3-methylpiperidine-1-carbonyl)quinolin-2-yl]pyrimidin-2-amine
• IUPAC Traditional name: 5-[4-(3-methylpiperidine-1-carbonyl)quinolin-2-yl]pyrimidin-2-amine
• Synonyms: 5-{4-[(3-methyl-1-piperidinyl)carbonyl]-2-quinolinyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.284311
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.602906
• LogD (pH = 7.4): 2.6036477
• Log P: 2.6036572
• Molar Refractivity: 101.5396 cm^3
• Polarizability: 40.43644 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: 2.34
• LOG S: -3.73
• Polar Surface Area: 85.0 Å^2
• Rotatable Bonds: 2