N-benzyl-5-[(4-ethoxypiperidin-1-yl)methyl]pyrimidin-2-amine

• ChemBase ID: 699402
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: c1(ncc(CN2CCC(CC2)OCC)cn1)NCc1ccccc1
• Canonical SMILES: CCOC1CCN(CC1)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-2-24-18-8-10-23(11-9-18)15-17-13-21-19(22-14-17)20-12-16-6-4-3-5-7-16/h3-7,13-14,18H,2,8-12,15H2,1H3,(H,20,21,22)
• InChIKey: PBNYBTVZJAGYTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-5-[(4-ethoxypiperidin-1-yl)methyl]pyrimidin-2-amine
• IUPAC Traditional name: N-benzyl-5-[(4-ethoxypiperidin-1-yl)methyl]pyrimidin-2-amine
• Synonyms: N-benzyl-5-[(4-ethoxypiperidin-1-yl)methyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.624555
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.08306783
• LogD (pH = 7.4): 1.6456488
• Log P: 2.1851635
• Molar Refractivity: 99.2415 cm^3
• Polarizability: 37.335735 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.25
• LOG S: -2.49
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 7