{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}[3-(oxolan-3-yl)propyl]amine

• ChemBase ID: 530704
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: c1(ncc(cn1)CNCCCC1COCC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNCCCC1COCC1
• InChI: InChI=1S/C19H25N3O/c1-15-4-2-6-18(10-15)19-21-12-17(13-22-19)11-20-8-3-5-16-7-9-23-14-16/h2,4,6,10,12-13,16,20H,3,5,7-9,11,14H2,1H3
• InChIKey: SMAMFWNLPRAQTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(3-methylphenyl)pyrimidin-5-yl]methyl}[3-(oxolan-3-yl)propyl]amine
• IUPAC Traditional name: {[2-(3-methylphenyl)pyrimidin-5-yl]methyl}[3-(oxolan-3-yl)propyl]amine
• Synonyms: N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-3-(tetrahydrofuran-3-yl)propan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.014634558
• LogD (pH = 7.4): 1.399963
• Log P: 3.1846478
• Molar Refractivity: 104.3171 cm^3
• Polarizability: 36.82598 Å^3
• Polar Surface Area: 47.04 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: 2.53
• LOG S: -2.63
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 7