4-hydroxy-1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}piperidine-4-carboxylic acid

• ChemBase ID: 622812
• Molecular Formular: C17H20N4O4
• Molecular Mass: 344.3651
• Monoisotopic Mass: 344.14845514
• SMILES: c1(c(c(ncn1)Oc1c(nccc1)C)C)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: OC(=O)C1(O)CCN(CC1)c1ncnc(c1C)Oc1cccnc1C
• InChI: InChI=1S/C17H20N4O4/c1-11-14(21-8-5-17(24,6-9-21)16(22)23)19-10-20-15(11)25-13-4-3-7-18-12(13)2/h3-4,7,10,24H,5-6,8-9H2,1-2H3,(H,22,23)
• InChIKey: RLDHOUBXIHROCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}piperidine-4-carboxylic acid
• Synonyms: 4-hydroxy-1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7597682
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.6506083
• LogD (pH = 7.4): -1.9548789
• Log P: -0.48157942
• Molar Refractivity: 91.3432 cm^3
• Polarizability: 34.170444 Å^3
• Polar Surface Area: 108.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.63
• LOG S: -2.71
• Polar Surface Area: 108.67 Å^2
• Rotatable Bonds: 4