1-{2-[(4-methoxy-4-methylpentan-2-yl)amino]ethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase ID: 403251
• Molecular Formular: C15H27N3O2
• Molecular Mass: 281.39378
• Monoisotopic Mass: 281.21032712
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(CC(OC)(C)C)C
• Canonical SMILES: COC(CC(NCCn1c(C)cc(nc1=O)C)C)(C)C
• InChI: InChI=1S/C15H27N3O2/c1-11-9-13(3)18(14(19)17-11)8-7-16-12(2)10-15(4,5)20-6/h9,12,16H,7-8,10H2,1-6H3
• InChIKey: VTZNBEWOXYNAGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(4-methoxy-4-methylpentan-2-yl)amino]ethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 1-{2-[(4-methoxy-4-methylpentan-2-yl)amino]ethyl}-4,6-dimethylpyrimidin-2-one
• Synonyms: 1-{2-[(3-methoxy-1,3-dimethylbutyl)amino]ethyl}-4,6-dimethylpyrimidin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3667898
• LogD (pH = 7.4): -1.2298546
• Log P: 0.79772496
• Molar Refractivity: 82.3802 cm^3
• Polarizability: 31.540607 Å^3
• Polar Surface Area: 53.93 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: 1.28
• LOG S: -2.35
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 7