2-amino-4-{4-[3-(dimethylamino)propoxy]phenyl}-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 364242
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: c1(c(nc2c(c1c1ccc(cc1)OCCCN(C)C)CNCC2)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(cc1)OCCCN(C)C)CNCC2
• InChI: InChI=1S/C20H25N5O/c1-25(2)10-3-11-26-15-6-4-14(5-7-15)19-16(12-21)20(22)24-18-8-9-23-13-17(18)19/h4-7,23H,3,8-11,13H2,1-2H3,(H2,22,24)
• InChIKey: DPSZRRGPTLRCEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-{4-[3-(dimethylamino)propoxy]phenyl}-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-{4-[3-(dimethylamino)propoxy]phenyl}-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-amino-4-{4-[3-(dimethylamino)propoxy]phenyl}-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.533573
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.844232
• LogD (pH = 7.4): -2.0549326
• Log P: 1.5734203
• Molar Refractivity: 105.1003 cm^3
• Polarizability: 41.028435 Å^3
• Polar Surface Area: 87.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.76
• LOG S: -2.52
• Polar Surface Area: 87.2 Å^2
• Rotatable Bonds: 6