2-{2-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one

• ChemBase ID: 829980
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cc(O)nc(n1)C)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C20H21N5O3/c1-13-22-17(9-18(26)23-13)15-6-4-8-24(11-15)19(27)12-25-20(28)16-7-3-2-5-14(16)10-21-25/h2-3,5,7,9-10,15H,4,6,8,11-12H2,1H3,(H,22,23,26)
• InChIKey: MADLYAOJLQVUFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 2-{2-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl}phthalazin-1-one
• Synonyms: 2-{2-[3-(6-hydroxy-2-methyl-4-pyrimidinyl)-1-piperidinyl]-2-oxoethyl}-1(2H)-phthalazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.997044
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0441515
• LogD (pH = 7.4): 2.044152
• Log P: 2.044163
• Molar Refractivity: 104.5912 cm^3
• Polarizability: 38.578976 Å^3
• Polar Surface Area: 98.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.24
• LOG S: -3.07
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 3