2-amino-6-(2,2-dimethyloxan-4-yl)-5-methyl-4-[2-(propan-2-yl)pyrimidin-5-yl]pyridine-3-carbonitrile

• ChemBase ID: 700432
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: c1(c(c(c(nc1N)C1CC(OCC1)(C)C)C)c1cnc(nc1)C(C)C)C#N
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cnc(nc1)C(C)C)C)C1CCOC(C1)(C)C
• InChI: InChI=1S/C21H27N5O/c1-12(2)20-24-10-15(11-25-20)17-13(3)18(26-19(23)16(17)9-22)14-6-7-27-21(4,5)8-14/h10-12,14H,6-8H2,1-5H3,(H2,23,26)
• InChIKey: KQMFIUMEDPXGNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(2,2-dimethyloxan-4-yl)-5-methyl-4-[2-(propan-2-yl)pyrimidin-5-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(2,2-dimethyloxan-4-yl)-4-(2-isopropylpyrimidin-5-yl)-5-methylpyridine-3-carbonitrile
• Synonyms: 2-amino-6-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-(2-isopropylpyrimidin-5-yl)-5-methylnicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.427539
• LogD (pH = 7.4): 3.4329689
• Log P: 3.4330387
• Molar Refractivity: 107.7033 cm^3
• Polarizability: 41.561222 Å^3
• Polar Surface Area: 97.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.35
• LOG S: -4.99
• Polar Surface Area: 97.71 Å^2
• Rotatable Bonds: 3