1-(2-{[1-(morpholin-4-yl)propan-2-yl]amino}ethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase ID: 759766
• Molecular Formular: C13H22N4O3
• Molecular Mass: 282.33878
• Monoisotopic Mass: 282.16919058
• SMILES: n1([nH]c(=O)ccc1=O)CCNC(CN1CCOCC1)C
• Canonical SMILES: CC(CN1CCOCC1)NCCn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C13H22N4O3/c1-11(10-16-6-8-20-9-7-16)14-4-5-17-13(19)3-2-12(18)15-17/h2-3,11,14H,4-10H2,1H3,(H,15,18)
• InChIKey: NEYGNYFCOYILRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[1-(morpholin-4-yl)propan-2-yl]amino}ethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC Traditional name: 1-(2-{[1-(morpholin-4-yl)propan-2-yl]amino}ethyl)-2H-pyridazine-3,6-dione
• Synonyms: 1-{2-[(1-methyl-2-morpholin-4-ylethyl)amino]ethyl}-1,2-dihydropyridazine-3,6-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.945862
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.291961
• LogD (pH = 7.4): -2.7834406
• Log P: -1.2309512
• Molar Refractivity: 75.7849 cm^3
• Polarizability: 29.17781 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.38
• LOG S: -1.39
• Polar Surface Area: 79.36 Å^2
• Rotatable Bonds: 6