3-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]amino}pyrazine-2-carbonitrile

• ChemBase ID: 344639
• Molecular Formular: C16H17N5
• Molecular Mass: 279.33968
• Monoisotopic Mass: 279.14839557
• SMILES: c1(c(nccn1)NCCN1Cc2c(CC1)cccc2)C#N
• Canonical SMILES: N#Cc1nccnc1NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C16H17N5/c17-11-15-16(19-7-6-18-15)20-8-10-21-9-5-13-3-1-2-4-14(13)12-21/h1-4,6-7H,5,8-10,12H2,(H,19,20)
• InChIKey: IXWNVSBRDQKYNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]amino}pyrazine-2-carbonitrile
• IUPAC Traditional name: 3-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]amino}pyrazine-2-carbonitrile
• Synonyms: 3-{[2-(3,4-dihydro-2(1H)-isoquinolinyl)ethyl]amino}-2-pyrazinecarbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.78763
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9698812
• LogD (pH = 7.4): 0.8037463
• Log P: 1.6300893
• Molar Refractivity: 83.5424 cm^3
• Polarizability: 31.034988 Å^3
• Polar Surface Area: 64.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.33
• LOG S: -2.49
• Polar Surface Area: 64.84 Å^2
• Rotatable Bonds: 4