2-amino-4-[2-(dimethylamino)pyrimidin-5-yl]-6-(4-hydroxyphenyl)-5-methylpyridine-3-carbonitrile

• ChemBase ID: 383392
• Molecular Formular: C19H18N6O
• Molecular Mass: 346.38582
• Monoisotopic Mass: 346.15420923
• SMILES: c1(c(c(c(nc1N)c1ccc(cc1)O)C)c1cnc(nc1)N(C)C)C#N
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cnc(nc1)N(C)C)C)c1ccc(cc1)O
• InChI: InChI=1S/C19H18N6O/c1-11-16(13-9-22-19(23-10-13)25(2)3)15(8-20)18(21)24-17(11)12-4-6-14(26)7-5-12/h4-7,9-10,26H,1-3H3,(H2,21,24)
• InChIKey: VEOMQXWSFGXAHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[2-(dimethylamino)pyrimidin-5-yl]-6-(4-hydroxyphenyl)-5-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[2-(dimethylamino)pyrimidin-5-yl]-6-(4-hydroxyphenyl)-5-methylpyridine-3-carbonitrile
• Synonyms: 2-amino-4-[2-(dimethylamino)pyrimidin-5-yl]-6-(4-hydroxyphenyl)-5-methylnicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.014964
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.1282394
• LogD (pH = 7.4): 3.1202993
• Log P: 3.1306777
• Molar Refractivity: 102.598 cm^3
• Polarizability: 39.7272 Å^3
• Polar Surface Area: 111.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.36
• LOG S: -4.28
• Polar Surface Area: 111.95 Å^2
• Rotatable Bonds: 3