7-{3-[(dimethylamino)methyl]benzoyl}-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase ID: 522130
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)c1cc(CN(C)C)ccc1)CC2)C)C
• Canonical SMILES: CN(Cc1cccc(c1)C(=O)N1CCc2c(CC1)c(=O)n(c(n2)C)C)C
• InChI: InChI=1S/C20H26N4O2/c1-14-21-18-9-11-24(10-8-17(18)20(26)23(14)4)19(25)16-7-5-6-15(12-16)13-22(2)3/h5-7,12H,8-11,13H2,1-4H3
• InChIKey: ZOEFMICQIAHCEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{3-[(dimethylamino)methyl]benzoyl}-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC Traditional name: 7-{3-[(dimethylamino)methyl]benzoyl}-2,3-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• Synonyms: 7-{3-[(dimethylamino)methyl]benzoyl}-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): -2.1224828
• LogD (pH = 7.4): -0.35003072
• Log P: 0.5829443
• Molar Refractivity: 104.3113 cm^3
• Polarizability: 38.859173 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.01
• LOG S: -3.08
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3