2-amino-6-(2,2-dimethyloxan-4-yl)-4-[2-(ethylamino)pyrimidin-5-yl]-5-propylpyridine-3-carbonitrile

• ChemBase ID: 606239
• Molecular Formular: C22H30N6O
• Molecular Mass: 394.5132
• Monoisotopic Mass: 394.24810961
• SMILES: c1(c(c(c(nc1N)C1CC(OCC1)(C)C)CCC)c1cnc(nc1)NCC)C#N
• Canonical SMILES: CCCc1c(nc(c(c1c1cnc(nc1)NCC)C#N)N)C1CCOC(C1)(C)C
• InChI: InChI=1S/C22H30N6O/c1-5-7-16-18(15-12-26-21(25-6-2)27-13-15)17(11-23)20(24)28-19(16)14-8-9-29-22(3,4)10-14/h12-14H,5-10H2,1-4H3,(H2,24,28)(H,25,26,27)
• InChIKey: NGRKFWTYNBIBTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(2,2-dimethyloxan-4-yl)-4-[2-(ethylamino)pyrimidin-5-yl]-5-propylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(2,2-dimethyloxan-4-yl)-4-[2-(ethylamino)pyrimidin-5-yl]-5-propylpyridine-3-carbonitrile
• Synonyms: 2-amino-6-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-[2-(ethylamino)pyrimidin-5-yl]-5-propylnicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.919242
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.2527976
• LogD (pH = 7.4): 3.2612655
• Log P: 3.2613747
• Molar Refractivity: 117.9679 cm^3
• Polarizability: 44.612717 Å^3
• Polar Surface Area: 109.74 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: 4.13
• LOG S: -5.87
• Polar Surface Area: 109.74 Å^2
• Rotatable Bonds: 6