2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridine-3-carbonitrile

• ChemBase ID: 508462
• Molecular Formular: C16H15N3O
• Molecular Mass: 265.3098
• Monoisotopic Mass: 265.12151212
• SMILES: c1(c(c2c3c(CNCC3)ccc2)ccnc1OC)C#N
• Canonical SMILES: COc1nccc(c1C#N)c1cccc2c1CCNC2
• InChI: InChI=1S/C16H15N3O/c1-20-16-15(9-17)14(6-8-19-16)13-4-2-3-11-10-18-7-5-12(11)13/h2-4,6,8,18H,5,7,10H2,1H3
• InChIKey: OSYNZLOZIXQHPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridine-3-carbonitrile
• Synonyms: 2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.86407727
• LogD (pH = 7.4): 0.30219164
• Log P: 2.2939186
• Molar Refractivity: 78.0932 cm^3
• Polarizability: 31.007679 Å^3
• Polar Surface Area: 57.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.12
• LOG S: -2.2
• Polar Surface Area: 57.94 Å^2
• Rotatable Bonds: 2