2-{2-[(6-methoxypyrimidin-4-yl)amino]ethyl}-1,2,3,4-tetrahydrophthalazine-1,4-dione

• ChemBase ID: 857640
• Molecular Formular: C15H15N5O3
• Molecular Mass: 313.3113
• Monoisotopic Mass: 313.11748937
• SMILES: n1(c(=O)c2c(c(=O)[nH]1)cccc2)CCNc1ncnc(c1)OC
• Canonical SMILES: COc1ncnc(c1)NCCn1[nH]c(=O)c2c(c1=O)cccc2
• InChI: InChI=1S/C15H15N5O3/c1-23-13-8-12(17-9-18-13)16-6-7-20-15(22)11-5-3-2-4-10(11)14(21)19-20/h2-5,8-9H,6-7H2,1H3,(H,19,21)(H,16,17,18)
• InChIKey: LDYWSDDJUKASKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(6-methoxypyrimidin-4-yl)amino]ethyl}-1,2,3,4-tetrahydrophthalazine-1,4-dione
• IUPAC Traditional name: 2-{2-[(6-methoxypyrimidin-4-yl)amino]ethyl}-3H-phthalazine-1,4-dione
• Synonyms: 2-{2-[(6-methoxypyrimidin-4-yl)amino]ethyl}-2,3-dihydrophthalazine-1,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.778588
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.62883914
• LogD (pH = 7.4): 0.71997565
• Log P: 0.72127384
• Molar Refractivity: 85.5488 cm^3
• Polarizability: 30.494047 Å^3
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.11
• LOG S: -4.14
• Polar Surface Area: 101.9 Å^2
• Rotatable Bonds: 5