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

• ChemBase ID: 315823
• Molecular Formular: C19H17N5O2
• Molecular Mass: 347.37058
• Monoisotopic Mass: 347.13822481
• SMILES: c1(c(c(c(nc1N)c1ccc(cc1)O)C)c1cnc(nc1)COC)C#N
• Canonical SMILES: COCc1ncc(cn1)c1c(C#N)c(N)nc(c1C)c1ccc(cc1)O
• InChI: InChI=1S/C19H17N5O2/c1-11-17(13-8-22-16(10-26-2)23-9-13)15(7-20)19(21)24-18(11)12-3-5-14(25)6-4-12/h3-6,8-9,25H,10H2,1-2H3,(H2,21,24)
• InChIKey: PTWOVCLFWKHLCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.014779
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.711094
• LogD (pH = 7.4): 2.7016542
• Log P: 2.7120392
• Molar Refractivity: 99.3012 cm^3
• Polarizability: 39.271225 Å^3
• Polar Surface Area: 117.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.08
• LOG S: -3.19
• Polar Surface Area: 117.94 Å^2
• Rotatable Bonds: 4