3-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 363782
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1C[C@@H](N(C)C)CCCC1
• Canonical SMILES: CN([C@H]1CCCCN(C1)C(=O)c1cnc2n(c1=O)cccc2)C
• InChI: InChI=1S/C17H22N4O2/c1-19(2)13-7-3-5-9-20(12-13)16(22)14-11-18-15-8-4-6-10-21(15)17(14)23/h4,6,8,10-11,13H,3,5,7,9,12H2,1-2H3/t13-/m0/s1
• InChIKey: MONRFJFHTOVOCL-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 3-[(3S)-3-(dimethylamino)azepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
• Synonyms: 3-{[(3S)-3-(dimethylamino)azepan-1-yl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.5059197
• LogD (pH = 7.4): -0.91204
• Log P: 0.69449663
• Molar Refractivity: 90.4503 cm^3
• Polarizability: 33.806137 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.08
• LOG S: -2.87
• Polar Surface Area: 57.92 Å^2
• Rotatable Bonds: 2