2-amino-4-(3,4-dihydroxyphenyl)-6-(2,2-dimethylcyclopropyl)-5-methylpyridine-3-carbonitrile

• ChemBase ID: 722974
• Molecular Formular: C18H19N3O2
• Molecular Mass: 309.36236
• Monoisotopic Mass: 309.14772686
• SMILES: c1(C2C(C2)(C)C)nc(c(c(c1C)c1cc(c(cc1)O)O)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccc(c(c1)O)O)C)C1CC1(C)C
• InChI: InChI=1S/C18H19N3O2/c1-9-15(10-4-5-13(22)14(23)6-10)11(8-19)17(20)21-16(9)12-7-18(12,2)3/h4-6,12,22-23H,7H2,1-3H3,(H2,20,21)
• InChIKey: QILOKUSVHSRHKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(3,4-dihydroxyphenyl)-6-(2,2-dimethylcyclopropyl)-5-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(3,4-dihydroxyphenyl)-6-(2,2-dimethylcyclopropyl)-5-methylpyridine-3-carbonitrile
• Synonyms: 2-amino-4-(3,4-dihydroxyphenyl)-6-(2,2-dimethylcyclopropyl)-5-methylnicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.37593
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.406389
• LogD (pH = 7.4): 3.38533
• Log P: 3.4289498
• Molar Refractivity: 89.7902 cm^3
• Polarizability: 34.726173 Å^3
• Polar Surface Area: 103.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.76
• LOG S: -4.35
• Polar Surface Area: 103.16 Å^2
• Rotatable Bonds: 2