4-({2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}methyl)-2,6-dimethylphenyl acetate

• ChemBase ID: 530656
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c12c(=O)n(c(nc1CCN(Cc1cc(c(c(c1)C)OC(=O)C)C)CC2)C)C
• Canonical SMILES: CC(=O)Oc1c(C)cc(cc1C)CN1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C21H27N3O3/c1-13-10-17(11-14(2)20(13)27-16(4)25)12-24-8-6-18-19(7-9-24)22-15(3)23(5)21(18)26/h10-11H,6-9,12H2,1-5H3
• InChIKey: WORCTRQJUDMHSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}methyl)-2,6-dimethylphenyl acetate
• IUPAC Traditional name: 4-({2,3-dimethyl-4-oxo-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}methyl)-2,6-dimethylphenyl acetate
• Synonyms: 4-[(2,3-dimethyl-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepin-7-yl)methyl]-2,6-dimethylphenyl acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1933583
• LogD (pH = 7.4): 0.46733716
• Log P: 1.9190556
• Molar Refractivity: 106.6543 cm^3
• Polarizability: 40.30367 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.87
• LOG S: -3.49
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 4