1-(2-{[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}ethyl)piperidine-3-carboxamide

• ChemBase ID: 577460
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c1(nc(cc(n1)C)NCCN1CC(C(=O)N)CCC1)c1c(O)cccc1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNc1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C19H25N5O2/c1-13-11-17(23-19(22-13)15-6-2-3-7-16(15)25)21-8-10-24-9-4-5-14(12-24)18(20)26/h2-3,6-7,11,14,25H,4-5,8-10,12H2,1H3,(H2,20,26)(H,21,22,23)
• InChIKey: OAGNUMYGJUTWFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}ethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(2-{[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}ethyl)piperidine-3-carboxamide
• Synonyms: 1-(2-{[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}ethyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.312626
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.291649
• LogD (pH = 7.4): 0.36327988
• Log P: 0.50206137
• Molar Refractivity: 113.2823 cm^3
• Polarizability: 39.058205 Å^3
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.61
• LOG S: -2.08
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 6