5-(2-{2-[(2-amino-9H-purin-6-yl)amino]ethyl}morpholin-4-yl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 763474
• Molecular Formular: C16H21N9O2
• Molecular Mass: 371.39704
• Monoisotopic Mass: 371.18182096
• SMILES: n1c2c(c(nc1N)NCCC1CN(c3cc(=O)n(nc3)C)CCO1)nc[nH]2
• Canonical SMILES: Nc1nc(NCCC2OCCN(C2)c2cnn(c(=O)c2)C)c2c(n1)[nH]cn2
• InChI: InChI=1S/C16H21N9O2/c1-24-12(26)6-10(7-21-24)25-4-5-27-11(8-25)2-3-18-14-13-15(20-9-19-13)23-16(17)22-14/h6-7,9,11H,2-5,8H2,1H3,(H4,17,18,19,20,22,23)
• InChIKey: XNLYULSNAVJNAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{2-[(2-amino-9H-purin-6-yl)amino]ethyl}morpholin-4-yl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-(2-{2-[(2-amino-9H-purin-6-yl)amino]ethyl}morpholin-4-yl)-2-methylpyridazin-3-one
• Synonyms: 5-(2-{2-[(2-amino-9H-purin-6-yl)amino]ethyl}-4-morpholinyl)-2-methyl-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.736815
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): -1.0477971
• LogD (pH = 7.4): -1.049225
• Log P: -1.0474207
• Molar Refractivity: 102.932 cm^3
• Polarizability: 36.879192 Å^3
• Polar Surface Area: 137.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.17
• LOG S: -3.36
• Polar Surface Area: 139.87 Å^2
• Rotatable Bonds: 5