N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5,6-dimethylpyrimidin-4-amine

• ChemBase ID: 592991
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: c1(c(ncnc1C)NCc1cc2c(OCCCO2)cc1)C
• Canonical SMILES: Cc1ncnc(c1C)NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C16H19N3O2/c1-11-12(2)18-10-19-16(11)17-9-13-4-5-14-15(8-13)21-7-3-6-20-14/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,17,18,19)
• InChIKey: QVFMYVASTSQMRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5,6-dimethylpyrimidin-4-amine
• IUPAC Traditional name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5,6-dimethylpyrimidin-4-amine
• Synonyms: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5,6-dimethylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.216759
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5336959
• LogD (pH = 7.4): 2.0462983
• Log P: 2.059328
• Molar Refractivity: 83.2977 cm^3
• Polarizability: 30.785942 Å^3
• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.05
• LOG S: -3.51
• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 3