7-(1-benzofuran-5-carbonyl)-N-ethyl-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 404350
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c12c(ncnc1CCN(C(=O)c1cc3c(occ3)cc1)CC2)N(CC)C
• Canonical SMILES: CCN(c1ncnc2c1CCN(CC2)C(=O)c1ccc2c(c1)cco2)C
• InChI: InChI=1S/C20H22N4O2/c1-3-23(2)19-16-6-9-24(10-7-17(16)21-13-22-19)20(25)15-4-5-18-14(12-15)8-11-26-18/h4-5,8,11-13H,3,6-7,9-10H2,1-2H3
• InChIKey: DRYZQEXMLVBXMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1-benzofuran-5-carbonyl)-N-ethyl-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: 7-(1-benzofuran-5-carbonyl)-N-ethyl-N-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: 7-(1-benzofuran-5-ylcarbonyl)-N-ethyl-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6008744
• LogD (pH = 7.4): 2.6483657
• Log P: 2.6490068
• Molar Refractivity: 102.0253 cm^3
• Polarizability: 38.633915 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.17
• LOG S: -3.61
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 3