7-{2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl}-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase ID: 608253
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)CN1[C@H]3C[C@H](C1)CC3)CC2)C)C
• Canonical SMILES: O=C(N1CCc2c(CC1)c(=O)n(c(n2)C)C)CN1C[C@H]2C[C@H]1CC2
• InChI: InChI=1S/C18H26N4O2/c1-12-19-16-6-8-21(7-5-15(16)18(24)20(12)2)17(23)11-22-10-13-3-4-14(22)9-13/h13-14H,3-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: FZTGODXQMNFBDA-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl}-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC Traditional name: 7-{2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl}-2,3-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• Synonyms: 7-[(1R*,4R*)-2-azabicyclo[2.2.1]hept-2-ylacetyl]-2,3-dimethyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.2295716
• LogD (pH = 7.4): -1.4573543
• Log P: -0.5195553
• Molar Refractivity: 93.0793 cm^3
• Polarizability: 35.408833 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: 0.1
• LOG S: -3.01
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 2