N-(2H-1,3-benzodioxol-5-yl)-2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide

• ChemBase ID: 791630
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)Nc1cc3c(OCO3)cc1)CC2)C)C
• Canonical SMILES: O=C(N1CCc2c(CC1)c(=O)n(c(n2)C)C)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H20N4O4/c1-11-19-14-6-8-22(7-5-13(14)17(23)21(11)2)18(24)20-12-3-4-15-16(9-12)26-10-25-15/h3-4,9H,5-8,10H2,1-2H3,(H,20,24)
• InChIKey: JMUALSLWFAJAQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-2,3-dimethyl-4-oxo-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• Synonyms: N-1,3-benzodioxol-5-yl-2,3-dimethyl-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepine-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.481746
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.318301
• LogD (pH = 7.4): 0.31830513
• Log P: 0.31830552
• Molar Refractivity: 95.9968 cm^3
• Polarizability: 35.68322 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.1
• LOG S: -3.02
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 1