7-[2-hydroxy-4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase ID: 573800
• Molecular Formular: C17H17N7O3
• Molecular Mass: 367.36198
• Monoisotopic Mass: 367.13928744
• SMILES: c12c(=O)[nH]c(nc1CCN(C(=O)c1c(cc(n3nnnc3)cc1)O)CC2)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)C(=O)c1ccc(cc1O)n1cnnn1
• InChI: InChI=1S/C17H17N7O3/c1-10-19-14-5-7-23(6-4-12(14)16(26)20-10)17(27)13-3-2-11(8-15(13)25)24-9-18-21-22-24/h2-3,8-9,25H,4-7H2,1H3,(H,19,20,26)
• InChIKey: VEKDBQDLCFVVMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-hydroxy-4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC Traditional name: 7-[2-hydroxy-4-(1,2,3,4-tetrazol-1-yl)benzoyl]-2-methyl-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• Synonyms: 7-[2-hydroxy-4-(1H-tetrazol-1-yl)benzoyl]-2-methyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9751873
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.19970977
• LogD (pH = 7.4): -0.30042303
• Log P: -0.19826953
• Molar Refractivity: 99.7877 cm^3
• Polarizability: 35.99729 Å^3
• Polar Surface Area: 125.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.51
• LOG S: -2.17
• Polar Surface Area: 129.89 Å^2
• Rotatable Bonds: 2