5-{[2-(2-phenylethyl)morpholin-4-yl]methyl}-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase ID: 489965
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: c1(ncc(CN2CC(OCC2)CCc2ccccc2)cn1)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)CN1CCOC(C1)CCc1ccccc1)C
• InChI: InChI=1S/C20H28N4O/c1-16(2)23-20-21-12-18(13-22-20)14-24-10-11-25-19(15-24)9-8-17-6-4-3-5-7-17/h3-7,12-13,16,19H,8-11,14-15H2,1-2H3,(H,21,22,23)
• InChIKey: ZEGKWBFRFYZUAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(2-phenylethyl)morpholin-4-yl]methyl}-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-isopropyl-5-{[2-(2-phenylethyl)morpholin-4-yl]methyl}pyrimidin-2-amine
• Synonyms: N-isopropyl-5-{[2-(2-phenylethyl)-4-morpholinyl]methyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.503522
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.314576
• LogD (pH = 7.4): 3.1785374
• Log P: 3.215049
• Molar Refractivity: 103.2855 cm^3
• Polarizability: 39.105072 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: 2.62
• LOG S: -2.91
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 7