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

• ChemBase ID: 736290
• Molecular Formular: C16H20N8O2
• Molecular Mass: 356.3824
• Monoisotopic Mass: 356.17092192
• SMILES: c1c(N2CC(OCC2)CCNc2c3c([nH]cn3)ncn2)cnn(c1=O)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCOC(C1)CCNc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C16H20N8O2/c1-23-13(25)6-11(7-22-23)24-4-5-26-12(8-24)2-3-17-15-14-16(19-9-18-14)21-10-20-15/h6-7,9-10,12H,2-5,8H2,1H3,(H2,17,18,19,20,21)
• InChIKey: NZGHSAIINMRQNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.871752
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.038725
• LogD (pH = 7.4): -0.9029074
• Log P: -0.8972808
• Molar Refractivity: 98.2856 cm^3
• Polarizability: 35.726494 Å^3
• Polar Surface Area: 111.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.32
• LOG S: -3.38
• Polar Surface Area: 113.85 Å^2
• Rotatable Bonds: 5