1-(6-aminopyrimidin-4-yl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

• ChemBase ID: 740514
• Molecular Formular: C19H19N5O3
• Molecular Mass: 365.38586
• Monoisotopic Mass: 365.14878949
• SMILES: c1(N2CCC(C(=O)O)(Oc3cc4c(nccc4)cc3)CC2)cc(ncn1)N
• Canonical SMILES: Nc1ncnc(c1)N1CCC(CC1)(Oc1ccc2c(c1)cccn2)C(=O)O
• InChI: InChI=1S/C19H19N5O3/c20-16-11-17(23-12-22-16)24-8-5-19(6-9-24,18(25)26)27-14-3-4-15-13(10-14)2-1-7-21-15/h1-4,7,10-12H,5-6,8-9H2,(H,25,26)(H2,20,22,23)
• InChIKey: QMTMKOQSWSIOHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-aminopyrimidin-4-yl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(6-aminopyrimidin-4-yl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• Synonyms: 1-(6-aminopyrimidin-4-yl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3185985
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.22269242
• LogD (pH = 7.4): -0.53581154
• Log P: -0.20525484
• Molar Refractivity: 100.5082 cm^3
• Polarizability: 38.528885 Å^3
• Polar Surface Area: 114.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.96
• LOG S: -3.15
• Polar Surface Area: 114.46 Å^2
• Rotatable Bonds: 4