4-oxo-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase ID: 562861
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)NC(CN1Cc2c(CC1)cccc2)C
• Canonical SMILES: CC(NC(=O)c1cnc2n(c1=O)cccc2)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H22N4O2/c1-15(13-24-11-9-16-6-2-3-7-17(16)14-24)23-20(26)18-12-22-19-8-4-5-10-25(19)21(18)27/h2-8,10,12,15H,9,11,13-14H2,1H3,(H,23,26)
• InChIKey: UNCOHKZIYVEKAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• Synonyms: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.26
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 1.66

JChem

• Molar Refractivity: 106.0824 cm^3
• Polarizability: 39.630276 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.410668
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7640738
• LogD (pH = 7.4): 1.0040256
• Log P: 1.741624