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

• ChemBase ID: 385777
• Molecular Formular: C18H20N8O2
• Molecular Mass: 380.4038
• Monoisotopic Mass: 380.17092192
• SMILES: n1(nnnc1C)c1cc(NC(=O)N2CCc3c(=O)[nH]c(nc3CC2)C)ccc1
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)C(=O)Nc1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C18H20N8O2/c1-11-19-16-7-9-25(8-6-15(16)17(27)20-11)18(28)21-13-4-3-5-14(10-13)26-12(2)22-23-24-26/h3-5,10H,6-9H2,1-2H3,(H,21,28)(H,19,20,27)
• InChIKey: HYPZNTMJHKMSTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.231164
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.36819947
• LogD (pH = 7.4): -0.3737449
• Log P: -0.36811495
• Molar Refractivity: 106.7088 cm^3
• Polarizability: 38.455765 Å^3
• Polar Surface Area: 117.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.27
• LOG S: -3.51
• Polar Surface Area: 121.69 Å^2
• Rotatable Bonds: 2