2-amino-4-(2,2-dimethyloxan-4-yl)-6-[4-(morpholin-4-yl)phenyl]pyridine-3-carbonitrile

• ChemBase ID: 756186
• Molecular Formular: C23H28N4O2
• Molecular Mass: 392.49402
• Monoisotopic Mass: 392.22122616
• SMILES: c1(c(nc(cc1C1CC(OCC1)(C)C)c1ccc(N2CCOCC2)cc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1C1CCOC(C1)(C)C)c1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C23H28N4O2/c1-23(2)14-17(7-10-29-23)19-13-21(26-22(25)20(19)15-24)16-3-5-18(6-4-16)27-8-11-28-12-9-27/h3-6,13,17H,7-12,14H2,1-2H3,(H2,25,26)
• InChIKey: CCKMRUKFYYNPFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(2,2-dimethyloxan-4-yl)-6-[4-(morpholin-4-yl)phenyl]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(2,2-dimethyloxan-4-yl)-6-[4-(morpholin-4-yl)phenyl]pyridine-3-carbonitrile
• Synonyms: 2-amino-4-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-6-(4-morpholin-4-ylphenyl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.602413
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.4147701
• LogD (pH = 7.4): 3.4194052
• Log P: 3.4194648
• Molar Refractivity: 115.701 cm^3
• Polarizability: 44.59656 Å^3
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.32
• LOG S: -5.16
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 3