2-methyl-4-oxo-N-[4-(pentyloxy)phenyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide

• ChemBase ID: 411128
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: c12c(=O)[nH]c(nc1CCN(C(=O)Nc1ccc(cc1)OCCCCC)CC2)C
• Canonical SMILES: CCCCCOc1ccc(cc1)NC(=O)N1CCc2c(CC1)nc([nH]c2=O)C
• InChI: InChI=1S/C21H28N4O3/c1-3-4-5-14-28-17-8-6-16(7-9-17)24-21(27)25-12-10-18-19(11-13-25)22-15(2)23-20(18)26/h6-9H,3-5,10-14H2,1-2H3,(H,24,27)(H,22,23,26)
• InChIKey: OPEYQULYIIXJMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.231209
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.08211
• LogD (pH = 7.4): 2.0765631
• Log P: 2.0821924
• Molar Refractivity: 110.271 cm^3
• Polarizability: 41.2058 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.06
• LOG S: -4.62
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6