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

• ChemBase ID: 627537
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)c1c(NC(C)C)cccc1)CC2)C)C
• Canonical SMILES: CC(Nc1ccccc1C(=O)N1CCc2c(CC1)c(=O)n(c(n2)C)C)C
• InChI: InChI=1S/C20H26N4O2/c1-13(2)21-17-8-6-5-7-15(17)20(26)24-11-9-16-18(10-12-24)22-14(3)23(4)19(16)25/h5-8,13,21H,9-12H2,1-4H3
• InChIKey: NUGMDUUXWRMVFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-7-{2-[(propan-2-yl)amino]benzoyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC Traditional name: 7-[2-(isopropylamino)benzoyl]-2,3-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• Synonyms: 7-[2-(isopropylamino)benzoyl]-2,3-dimethyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.93252
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5358332
• LogD (pH = 7.4): 1.5376849
• Log P: 1.5377086
• Molar Refractivity: 105.1298 cm^3
• Polarizability: 38.480778 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.04
• LOG S: -2.67
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3