N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}oxan-4-amine

• ChemBase ID: 617264
• Molecular Formular: C20H25N3O
• Molecular Mass: 323.432
• Monoisotopic Mass: 323.19976244
• SMILES: N1(c2c(CNC3CCOCC3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O1CCC(CC1)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H25N3O/c1-2-5-18-15-23(11-7-16(18)4-1)20-17(6-3-10-21-20)14-22-19-8-12-24-13-9-19/h1-6,10,19,22H,7-9,11-15H2
• InChIKey: OIAURCAYHHIBCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}oxan-4-amine
• IUPAC Traditional name: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}oxan-4-amine
• Synonyms: N-{[2-(3,4-dihydro-2(1H)-isoquinolinyl)-3-pyridinyl]methyl}tetrahydro-2H-pyran-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.39155057
• LogD (pH = 7.4): 1.0098963
• Log P: 2.7419713
• Molar Refractivity: 98.2889 cm^3
• Polarizability: 37.42657 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.41
• LOG S: -3.48
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 4