N-(2-methoxy-5-methylphenyl)-2-{[6-(piperidin-4-yl)pyrimidin-4-yl]amino}acetamide

• ChemBase ID: 493932
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c1c(ncnc1NCC(=O)Nc1c(ccc(c1)C)OC)C1CCNCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)CNc1ncnc(c1)C1CCNCC1)C
• InChI: InChI=1S/C19H25N5O2/c1-13-3-4-17(26-2)16(9-13)24-19(25)11-21-18-10-15(22-12-23-18)14-5-7-20-8-6-14/h3-4,9-10,12,14,20H,5-8,11H2,1-2H3,(H,24,25)(H,21,22,23)
• InChIKey: YHFDMIQLRFTRLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxy-5-methylphenyl)-2-{[6-(piperidin-4-yl)pyrimidin-4-yl]amino}acetamide
• IUPAC Traditional name: N-(2-methoxy-5-methylphenyl)-2-{[6-(piperidin-4-yl)pyrimidin-4-yl]amino}acetamide
• Synonyms: N-(2-methoxy-5-methylphenyl)-2-[(6-piperidin-4-ylpyrimidin-4-yl)amino]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.012825
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.607572
• LogD (pH = 7.4): -0.8507208
• Log P: 1.6199545
• Molar Refractivity: 104.119 cm^3
• Polarizability: 38.36212 Å^3
• Polar Surface Area: 88.17 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: 1.64
• LOG S: -3.19
• Polar Surface Area: 88.17 Å^2
• Rotatable Bonds: 6