2-methoxy-1-(4-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase ID: 563971
• Molecular Formular: C16H26N4O2
• Molecular Mass: 306.40324
• Monoisotopic Mass: 306.20557609
• SMILES: n1c(nccc1CN1CCN(C(=O)COC)CCC1)C(C)C
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C16H26N4O2/c1-13(2)16-17-6-5-14(18-16)11-19-7-4-8-20(10-9-19)15(21)12-22-3/h5-6,13H,4,7-12H2,1-3H3
• InChIKey: CURLKKYKWYZLLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-(4-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{4-[(2-isopropylpyrimidin-4-yl)methyl]-1,4-diazepan-1-yl}-2-methoxyethanone
• Synonyms: 1-[(2-isopropylpyrimidin-4-yl)methyl]-4-(methoxyacetyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.82484
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.08651727
• LogD (pH = 7.4): 0.7921424
• Log P: 0.81534994
• Molar Refractivity: 86.2087 cm^3
• Polarizability: 33.26256 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.06
• LOG S: -2.69
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5