5-{[4-(4-methylphenoxy)piperidin-1-yl]methyl}-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase ID: 773293
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: c1(ncc(CN2CCC(Oc3ccc(cc3)C)CC2)cn1)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)CN1CCC(CC1)Oc1ccc(cc1)C)C
• InChI: InChI=1S/C20H28N4O/c1-15(2)23-20-21-12-17(13-22-20)14-24-10-8-19(9-11-24)25-18-6-4-16(3)5-7-18/h4-7,12-13,15,19H,8-11,14H2,1-3H3,(H,21,22,23)
• InChIKey: WUKATTLCKQVYOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(4-methylphenoxy)piperidin-1-yl]methyl}-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-isopropyl-5-{[4-(4-methylphenoxy)piperidin-1-yl]methyl}pyrimidin-2-amine
• Synonyms: N-isopropyl-5-{[4-(4-methylphenoxy)-1-piperidinyl]methyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.503524
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1035683
• LogD (pH = 7.4): 2.735311
• Log P: 3.081712
• Molar Refractivity: 103.5976 cm^3
• Polarizability: 39.088192 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.28
• LOG S: -3.48
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 6