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

• ChemBase ID: 389326
• Molecular Formular: C16H17N3O2
• Molecular Mass: 283.32508
• Monoisotopic Mass: 283.1320768
• SMILES: c1(c(c(nc(c1)C(C)C)N)C#N)c1c(ccc(c1)O)OC
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(O)ccc1OC)C(C)C
• InChI: InChI=1S/C16H17N3O2/c1-9(2)14-7-11(13(8-17)16(18)19-14)12-6-10(20)4-5-15(12)21-3/h4-7,9,20H,1-3H3,(H2,18,19)
• InChIKey: ZEQUCTUWJZSVIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.37268
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9339027
• LogD (pH = 7.4): 2.9334552
• Log P: 2.9380822
• Molar Refractivity: 82.0098 cm^3
• Polarizability: 31.927515 Å^3
• Polar Surface Area: 92.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.0
• LOG S: -3.51
• Polar Surface Area: 92.16 Å^2
• Rotatable Bonds: 3