2-amino-4-{2-[3-(dimethylamino)propoxy]phenyl}-6-(1-methylcyclopropyl)pyridine-3-carbonitrile

• ChemBase ID: 399664
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: c1(c(cc(nc1N)C1(CC1)C)c1c(OCCCN(C)C)cccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccccc1OCCCN(C)C)C1(C)CC1
• InChI: InChI=1S/C21H26N4O/c1-21(9-10-21)19-13-16(17(14-22)20(23)24-19)15-7-4-5-8-18(15)26-12-6-11-25(2)3/h4-5,7-8,13H,6,9-12H2,1-3H3,(H2,23,24)
• InChIKey: XMVPQMGTNSHSFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-{2-[3-(dimethylamino)propoxy]phenyl}-6-(1-methylcyclopropyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-{2-[3-(dimethylamino)propoxy]phenyl}-6-(1-methylcyclopropyl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-{2-[3-(dimethylamino)propoxy]phenyl}-6-(1-methylcyclopropyl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.455502
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.10002641
• LogD (pH = 7.4): 1.559531
• Log P: 3.4125402
• Molar Refractivity: 105.6122 cm^3
• Polarizability: 41.361305 Å^3
• Polar Surface Area: 75.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.79
• LOG S: -4.25
• Polar Surface Area: 75.17 Å^2
• Rotatable Bonds: 7