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

• ChemBase ID: 858937
• Molecular Formular: C16H19N3O
• Molecular Mass: 269.34156
• Monoisotopic Mass: 269.15281224
• SMILES: n1c(NCC2(c3ccccc3)CCOCC2)ccnc1
• Canonical SMILES: O1CCC(CC1)(CNc1ccncn1)c1ccccc1
• InChI: InChI=1S/C16H19N3O/c1-2-4-14(5-3-1)16(7-10-20-11-8-16)12-18-15-6-9-17-13-19-15/h1-6,9,13H,7-8,10-12H2,(H,17,18,19)
• InChIKey: LPWWACVIXXHGTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8169696
• LogD (pH = 7.4): 2.0465899
• Log P: 2.0505629
• Molar Refractivity: 81.0162 cm^3
• Polarizability: 30.202179 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.54
• LOG S: -3.09
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 4