N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 844511
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: C1(=O)NC(C(=O)NCc2c(N3CCN(CC3)C)nccc2)Cc2c1cccc2
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)C1NC(=O)c2c(C1)cccc2
• InChI: InChI=1S/C21H25N5O2/c1-25-9-11-26(12-10-25)19-16(6-4-8-22-19)14-23-21(28)18-13-15-5-2-3-7-17(15)20(27)24-18/h2-8,18H,9-14H2,1H3,(H,23,28)(H,24,27)
• InChIKey: SDTCKHNBMRLXMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
• Synonyms: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.56753
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7449355
• LogD (pH = 7.4): 0.9413855
• Log P: 1.2505454
• Molar Refractivity: 109.1394 cm^3
• Polarizability: 40.84476 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.25
• LOG S: -3.06
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 4