1-(2-amino-6-hydroxypyrimidin-4-yl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

• ChemBase ID: 547576
• Molecular Formular: C19H19N5O4
• Molecular Mass: 381.38526
• Monoisotopic Mass: 381.14370411
• SMILES: n1c(N2CCC(C(=O)O)(Oc3cc4c(nccc4)cc3)CC2)cc(nc1N)O
• Canonical SMILES: Oc1cc(nc(n1)N)N1CCC(CC1)(Oc1ccc2c(c1)cccn2)C(=O)O
• InChI: InChI=1S/C19H19N5O4/c20-18-22-15(11-16(25)23-18)24-8-5-19(6-9-24,17(26)27)28-13-3-4-14-12(10-13)2-1-7-21-14/h1-4,7,10-11H,5-6,8-9H2,(H,26,27)(H3,20,22,23,25)
• InChIKey: UUBBNIORIBQLOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-6-hydroxypyrimidin-4-yl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-amino-6-hydroxypyrimidin-4-yl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• Synonyms: 1-(2-amino-6-hydroxypyrimidin-4-yl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.468732
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): 0.32654974
• LogD (pH = 7.4): -0.97819597
• Log P: 1.0691202
• Molar Refractivity: 102.4351 cm^3
• Polarizability: 39.16049 Å^3
• Polar Surface Area: 134.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 2.58
• LOG S: -3.79
• Polar Surface Area: 134.69 Å^2
• Rotatable Bonds: 4