2-amino-4-[2-(methoxymethyl)pyrimidin-5-yl]-5-methyl-6-(4-methylphenyl)pyridine-3-carbonitrile

• ChemBase ID: 745639
• Molecular Formular: C20H19N5O
• Molecular Mass: 345.39776
• Monoisotopic Mass: 345.15896025
• SMILES: c1(c(c(c(nc1N)c1ccc(cc1)C)C)c1cnc(nc1)COC)C#N
• Canonical SMILES: COCc1ncc(cn1)c1c(C#N)c(N)nc(c1C)c1ccc(cc1)C
• InChI: InChI=1S/C20H19N5O/c1-12-4-6-14(7-5-12)19-13(2)18(16(8-21)20(22)25-19)15-9-23-17(11-26-3)24-10-15/h4-7,9-10H,11H2,1-3H3,(H2,22,25)
• InChIKey: VQYXVAPBPCPLPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[2-(methoxymethyl)pyrimidin-5-yl]-5-methyl-6-(4-methylphenyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[2-(methoxymethyl)pyrimidin-5-yl]-5-methyl-6-(4-methylphenyl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-[2-(methoxymethyl)pyrimidin-5-yl]-5-methyl-6-(4-methylphenyl)nicotinonitrile

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 3.32
• LOG S: -4.82
• Polar Surface Area: 97.71 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5

JChem

• LogD (pH = 5.5): 3.4905615
• LogD (pH = 7.4): 3.4912875
• Log P: 3.4912968
• Molar Refractivity: 102.3615 cm^3
• Polarizability: 40.466736 Å^3
• Polar Surface Area: 97.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 1