1-(4-{[2-(dimethylamino)ethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-one

• ChemBase ID: 665052
• Molecular Formular: C16H24N8O
• Molecular Mass: 344.41476
• Monoisotopic Mass: 344.20730743
• SMILES: c12c(ncnc1CCN(C(=O)Cn1ncnc1)CC2)NCCN(C)C
• Canonical SMILES: CN(CCNc1ncnc2c1CCN(CC2)C(=O)Cn1cncn1)C
• InChI: InChI=1S/C16H24N8O/c1-22(2)8-5-18-16-13-3-6-23(7-4-14(13)19-11-20-16)15(25)9-24-12-17-10-21-24/h10-12H,3-9H2,1-2H3,(H,18,19,20)
• InChIKey: XDKZHXDHMBLODJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[2-(dimethylamino)ethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[2-(dimethylamino)ethyl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-2-(1,2,4-triazol-1-yl)ethanone
• Synonyms: N,N-dimethyl-N'-[7-(1H-1,2,4-triazol-1-ylacetyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.20904
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -4.018981
• LogD (pH = 7.4): -2.2757666
• Log P: -0.92180485
• Molar Refractivity: 109.1258 cm^3
• Polarizability: 35.64961 Å^3
• Polar Surface Area: 92.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.65
• LOG S: -2.47
• Polar Surface Area: 92.07 Å^2
• Rotatable Bonds: 6