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

• ChemBase ID: 457812
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: c12c(=O)n(c(nc1CCN(Cc1cc(C(=O)O)c(cc1)OC)CC2)C)C
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C19H23N3O4/c1-12-20-16-7-9-22(8-6-14(16)18(23)21(12)2)11-13-4-5-17(26-3)15(10-13)19(24)25/h4-5,10H,6-9,11H2,1-3H3,(H,24,25)
• InChIKey: UIVGEQBPFIJROZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2317896
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9451989
• LogD (pH = 7.4): -1.9674355
• Log P: -1.9445637
• Molar Refractivity: 99.1589 cm^3
• Polarizability: 37.214207 Å^3
• Polar Surface Area: 82.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.3
• LOG S: -2.01
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4