N-[(4-phenyloxan-4-yl)methyl]-6-(piperidin-3-yl)pyrimidin-4-amine

• ChemBase ID: 388420
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c1c(ncnc1NCC1(c2ccccc2)CCOCC1)C1CNCCC1
• Canonical SMILES: C1CCC(CN1)c1ncnc(c1)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-2-6-18(7-3-1)21(8-11-26-12-9-21)15-23-20-13-19(24-16-25-20)17-5-4-10-22-14-17/h1-3,6-7,13,16-17,22H,4-5,8-12,14-15H2,(H,23,24,25)
• InChIKey: AXLXOGSLKQXSCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-phenyloxan-4-yl)methyl]-6-(piperidin-3-yl)pyrimidin-4-amine
• IUPAC Traditional name: N-[(4-phenyloxan-4-yl)methyl]-6-(piperidin-3-yl)pyrimidin-4-amine
• Synonyms: N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-6-piperidin-3-ylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7677743
• LogD (pH = 7.4): 0.21174634
• Log P: 2.4414184
• Molar Refractivity: 105.8853 cm^3
• Polarizability: 40.132397 Å^3
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.87
• LOG S: -3.21
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 5