2-(2-{[4-(ethylamino)pyrimidin-2-yl]amino}ethyl)-1,2-dihydrophthalazin-1-one

• ChemBase ID: 363375
• Molecular Formular: C16H18N6O
• Molecular Mass: 310.35372
• Monoisotopic Mass: 310.15420923
• SMILES: c1(=O)n(ncc2c1cccc2)CCNc1nc(ccn1)NCC
• Canonical SMILES: CCNc1ccnc(n1)NCCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C16H18N6O/c1-2-17-14-7-8-18-16(21-14)19-9-10-22-15(23)13-6-4-3-5-12(13)11-20-22/h3-8,11H,2,9-10H2,1H3,(H2,17,18,19,21)
• InChIKey: OTIKSBRCYGUMDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[4-(ethylamino)pyrimidin-2-yl]amino}ethyl)-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 2-(2-{[4-(ethylamino)pyrimidin-2-yl]amino}ethyl)phthalazin-1-one
• Synonyms: 2-(2-{[4-(ethylamino)pyrimidin-2-yl]amino}ethyl)phthalazin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.346376
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.37868384
• LogD (pH = 7.4): 1.4542465
• Log P: 1.6673833
• Molar Refractivity: 93.2232 cm^3
• Polarizability: 32.44772 Å^3
• Polar Surface Area: 82.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.91
• LOG S: -3.09
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 6