N,N,2-trimethyl-4-{[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide

• ChemBase ID: 395798
• Molecular Formular: C17H25N7O2
• Molecular Mass: 359.4261
• Monoisotopic Mass: 359.20697308
• SMILES: C(=O)(N1CCc2c(nc(nc2CC1)C)NCCc1nc(on1)C)N(C)C
• Canonical SMILES: O=C(N1CCc2c(CC1)nc(nc2NCCc1noc(n1)C)C)N(C)C
• InChI: InChI=1S/C17H25N7O2/c1-11-19-14-7-10-24(17(25)23(3)4)9-6-13(14)16(20-11)18-8-5-15-21-12(2)26-22-15/h5-10H2,1-4H3,(H,18,19,20)
• InChIKey: OZVKZCWDKCZLGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,2-trimethyl-4-{[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• IUPAC Traditional name: N,N,2-trimethyl-4-{[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• Synonyms: N,N,2-trimethyl-4-{[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]amino}-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepine-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.509485
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5718206
• LogD (pH = 7.4): 0.97692996
• Log P: 0.9856187
• Molar Refractivity: 100.5043 cm^3
• Polarizability: 36.094376 Å^3
• Polar Surface Area: 100.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.74
• LOG S: -2.45
• Polar Surface Area: 100.28 Å^2
• Rotatable Bonds: 4