5-(4-methyl-1,4-diazepan-1-yl)-2-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 374210
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: n1(c(=O)cc(cn1)N1CCN(CCC1)C)CC(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CN1CCCN(CC1)c1cnn(c(=O)c1)CC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H27N5O2/c1-23-8-4-9-24(12-11-23)19-13-20(27)26(22-14-19)16-21(28)25-10-7-17-5-2-3-6-18(17)15-25/h2-3,5-6,13-14H,4,7-12,15-16H2,1H3
• InChIKey: NJJGPSOXAIOWIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methyl-1,4-diazepan-1-yl)-2-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one
• Synonyms: 2-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.567045
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.7376251
• LogD (pH = 7.4): -1.088096
• Log P: 0.39216018
• Molar Refractivity: 111.0897 cm^3
• Polarizability: 41.329147 Å^3
• Polar Surface Area: 59.46 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: 1.4
• LOG S: -3.18
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 3