5-(4-{2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 519909
• Molecular Formular: C17H24N8O
• Molecular Mass: 356.42546
• Monoisotopic Mass: 356.20730743
• SMILES: c1(nc(nc2c1CCNCC2)N)N1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: Nc1nc2CCNCCc2c(n1)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H24N8O/c1-23-15(26)10-12(11-20-23)24-6-8-25(9-7-24)16-13-2-4-19-5-3-14(13)21-17(18)22-16/h10-11,19H,2-9H2,1H3,(H2,18,21,22)
• InChIKey: WTUGHSTWSJJNOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-{2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-(4-{2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-1-yl)-2-methylpyridazin-3-one
• Synonyms: 5-[4-(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]-2-methylpyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.574474
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -3.8369818
• LogD (pH = 7.4): -2.3928103
• Log P: -0.2219046
• Molar Refractivity: 103.4594 cm^3
• Polarizability: 36.806774 Å^3
• Polar Surface Area: 102.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.27
• LOG S: -2.02
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 2