2-(ethylamino)-N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}pyrimidine-5-carboxamide

• ChemBase ID: 843952
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: C(=O)(c1cnc(nc1)NCC)NC1CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NC1CCN(CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C19H25N5O2/c1-2-20-19-21-11-15(12-22-19)18(26)23-16-6-8-24(9-7-16)13-14-4-3-5-17(25)10-14/h3-5,10-12,16,25H,2,6-9,13H2,1H3,(H,23,26)(H,20,21,22)
• InChIKey: XLYTZBHXRQMYEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(ethylamino)-N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}pyrimidine-5-carboxamide
• Synonyms: 2-(ethylamino)-N-[1-(3-hydroxybenzyl)piperidin-4-yl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.435486
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.3052151
• LogD (pH = 7.4): 0.44217443
• Log P: 0.9022453
• Molar Refractivity: 103.6304 cm^3
• Polarizability: 38.245766 Å^3
• Polar Surface Area: 90.38 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: 1.86
• LOG S: -2.8
• Polar Surface Area: 90.38 Å^2
• Rotatable Bonds: 6