2-methyl-5-(4-{[(9H-purin-6-yl)amino]methyl}piperidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 689880
• Molecular Formular: C16H20N8O
• Molecular Mass: 340.383
• Monoisotopic Mass: 340.1760073
• SMILES: c1c(=O)n(ncc1N1CCC(CNc2c3c([nH]cn3)ncn2)CC1)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCC(CC1)CNc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C16H20N8O/c1-23-13(25)6-12(8-22-23)24-4-2-11(3-5-24)7-17-15-14-16(19-9-18-14)21-10-20-15/h6,8-11H,2-5,7H2,1H3,(H2,17,18,19,20,21)
• InChIKey: KZVFLEBFHIUNLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(4-{[(9H-purin-6-yl)amino]methyl}piperidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-methyl-5-{4-[(9H-purin-6-ylamino)methyl]piperidin-1-yl}pyridazin-3-one
• Synonyms: 2-methyl-5-{4-[(9H-purin-6-ylamino)methyl]-1-piperidinyl}-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 102.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.871631
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.47087932
• LogD (pH = 7.4): -0.33536124
• Log P: -0.32974482
• Molar Refractivity: 96.9255 cm^3
• Polarizability: 35.00195 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 104.62 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2
• Log P: 0.29
• LOG S: -3.24