2-amino-6-(4-hydroxy-3-methoxyphenyl)-4-(2-methoxypyrimidin-5-yl)pyridine-3-carbonitrile

• ChemBase ID: 738907
• Molecular Formular: C18H15N5O3
• Molecular Mass: 349.3434
• Monoisotopic Mass: 349.11748937
• SMILES: c1(c(nc(cc1c1cnc(nc1)OC)c1cc(c(cc1)O)OC)N)C#N
• Canonical SMILES: COc1ncc(cn1)c1cc(nc(c1C#N)N)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C18H15N5O3/c1-25-16-5-10(3-4-15(16)24)14-6-12(13(7-19)17(20)23-14)11-8-21-18(26-2)22-9-11/h3-6,8-9,24H,1-2H3,(H2,20,23)
• InChIKey: LJBBORBGSAXGHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(4-hydroxy-3-methoxyphenyl)-4-(2-methoxypyrimidin-5-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(4-hydroxy-3-methoxyphenyl)-4-(2-methoxypyrimidin-5-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-6-(4-hydroxy-3-methoxyphenyl)-4-(2-methoxypyrimidin-5-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.999099
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 2.193302
• LogD (pH = 7.4): 2.1831443
• Log P: 2.19387
• Molar Refractivity: 96.0546 cm^3
• Polarizability: 38.16407 Å^3
• Polar Surface Area: 127.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.6
• LOG S: -3.38
• Polar Surface Area: 127.17 Å^2
• Rotatable Bonds: 4