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

• ChemBase ID: 582010
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: c1(c(cc(nc1N)C1CC1)c1cc(OCCCN(C)C)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc(c1)OCCCN(C)C)C1CC1
• InChI: InChI=1S/C20H24N4O/c1-24(2)9-4-10-25-16-6-3-5-15(11-16)17-12-19(14-7-8-14)23-20(22)18(17)13-21/h3,5-6,11-12,14H,4,7-10H2,1-2H3,(H2,22,23)
• InChIKey: IUAJFPBQKUFBRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.555658
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.46220633
• LogD (pH = 7.4): 1.0034372
• Log P: 2.856526
• Molar Refractivity: 101.1112 cm^3
• Polarizability: 39.512672 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: 3.57
• LOG S: -3.96
• Polar Surface Area: 75.17 Å^2
• Rotatable Bonds: 7