2-({4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-5-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 632888
• Molecular Formular: C22H19N5O2
• Molecular Mass: 385.41856
• Monoisotopic Mass: 385.15387487
• SMILES: n12c(nc(cc1=O)Cn1c(=O)cc(N3Cc4c(CC3)cccc4)cn1)cccc2
• Canonical SMILES: O=c1cc(cnn1Cc1cc(=O)n2c(n1)cccc2)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H19N5O2/c28-21-11-18(24-20-7-3-4-9-26(20)21)15-27-22(29)12-19(13-23-27)25-10-8-16-5-1-2-6-17(16)14-25/h1-7,9,11-13H,8,10,14-15H2
• InChIKey: WQAJBHRCGOOTID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-5-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-({4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)pyridazin-3-one
• Synonyms: 2-{[4-(3,4-dihydroisoquinolin-2(1H)-yl)-6-oxopyridazin-1(6H)-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5784924
• LogD (pH = 7.4): 1.5784941
• Log P: 1.5784941
• Molar Refractivity: 114.5046 cm^3
• Polarizability: 40.84344 Å^3
• Polar Surface Area: 68.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.0
• LOG S: -3.72
• Polar Surface Area: 72.5 Å^2
• Rotatable Bonds: 3