7-[2-(3,4-dimethoxyphenyl)acetyl]-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase ID: 837656
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: c12c(=O)[nH]c(nc1CCN(C(=O)Cc1cc(c(cc1)OC)OC)CC2)C
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)N1CCc2c(CC1)nc([nH]c2=O)C
• InChI: InChI=1S/C19H23N3O4/c1-12-20-15-7-9-22(8-6-14(15)19(24)21-12)18(23)11-13-4-5-16(25-2)17(10-13)26-3/h4-5,10H,6-9,11H2,1-3H3,(H,20,21,24)
• InChIKey: ZSROGDOQBHLSLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(3,4-dimethoxyphenyl)acetyl]-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC Traditional name: 7-[2-(3,4-dimethoxyphenyl)acetyl]-2-methyl-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• Synonyms: 7-[(3,4-dimethoxyphenyl)acetyl]-2-methyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.231217
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.082614675
• LogD (pH = 7.4): 0.077065155
• Log P: 0.0826943
• Molar Refractivity: 97.8497 cm^3
• Polarizability: 37.09464 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.36
• LOG S: -2.97
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 4