N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-3-(piperidin-4-ylmethyl)benzamide

• ChemBase ID: 726552
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: n1c(cc(nc1C)CNC(=O)c1cc(CC2CCNCC2)ccc1)O
• Canonical SMILES: Oc1cc(CNC(=O)c2cccc(c2)CC2CCNCC2)nc(n1)C
• InChI: InChI=1S/C19H24N4O2/c1-13-22-17(11-18(24)23-13)12-21-19(25)16-4-2-3-15(10-16)9-14-5-7-20-8-6-14/h2-4,10-11,14,20H,5-9,12H2,1H3,(H,21,25)(H,22,23,24)
• InChIKey: YOGHRVNTAYYKAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-3-(piperidin-4-ylmethyl)benzamide
• IUPAC Traditional name: N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-3-(piperidin-4-ylmethyl)benzamide
• Synonyms: N-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-3-(4-piperidinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.1691475
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0746449
• LogD (pH = 7.4): -0.49539924
• Log P: 2.2786725
• Molar Refractivity: 97.7286 cm^3
• Polarizability: 36.945694 Å^3
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.59
• LOG S: -2.19
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 5