2-amino-6-(2,2-dimethylcyclopropyl)-4-[5-(hydroxymethyl)furan-2-yl]-5-methylpyridine-3-carbonitrile

• ChemBase ID: 423248
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: c1(C2C(C2)(C)C)nc(c(c(c2oc(cc2)CO)c1C)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccc(o1)CO)C)C1CC1(C)C
• InChI: InChI=1S/C17H19N3O2/c1-9-14(13-5-4-10(8-21)22-13)11(7-18)16(19)20-15(9)12-6-17(12,2)3/h4-5,12,21H,6,8H2,1-3H3,(H2,19,20)
• InChIKey: IPMUEMZJEQCZFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(2,2-dimethylcyclopropyl)-4-[5-(hydroxymethyl)furan-2-yl]-5-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(2,2-dimethylcyclopropyl)-4-[5-(hydroxymethyl)furan-2-yl]-5-methylpyridine-3-carbonitrile
• Synonyms: 2-amino-6-(2,2-dimethylcyclopropyl)-4-[5-(hydroxymethyl)-2-furyl]-5-methylnicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.747164
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2479184
• LogD (pH = 7.4): 2.248965
• Log P: 2.2489786
• Molar Refractivity: 84.9127 cm^3
• Polarizability: 32.845474 Å^3
• Polar Surface Area: 96.07 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: 3.28
• LOG S: -4.44
• Polar Surface Area: 96.07 Å^2
• Rotatable Bonds: 3