2-amino-6-cyclobutyl-4-(6-methoxy-2H-1,3-benzodioxol-5-yl)pyridine-3-carbonitrile

• ChemBase ID: 523067
• Molecular Formular: C18H17N3O3
• Molecular Mass: 323.34588
• Monoisotopic Mass: 323.12699142
• SMILES: c1(c(c(nc(c1)C1CCC1)N)C#N)c1c(cc2c(c1)OCO2)OC
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc2OCOc2cc1OC)C1CCC1
• InChI: InChI=1S/C18H17N3O3/c1-22-15-7-17-16(23-9-24-17)6-12(15)11-5-14(10-3-2-4-10)21-18(20)13(11)8-19/h5-7,10H,2-4,9H2,1H3,(H2,20,21)
• InChIKey: BJKXJRGZGCCVJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-cyclobutyl-4-(6-methoxy-2H-1,3-benzodioxol-5-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-cyclobutyl-4-(6-methoxy-2H-1,3-benzodioxol-5-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-6-cyclobutyl-4-(6-methoxy-1,3-benzodioxol-5-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.482265
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.8414686
• LogD (pH = 7.4): 2.84567
• Log P: 2.8457239
• Molar Refractivity: 88.5946 cm^3
• Polarizability: 34.892162 Å^3
• Polar Surface Area: 90.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.75
• LOG S: -5.03
• Polar Surface Area: 90.39 Å^2
• Rotatable Bonds: 3