2-amino-6-(2,2-dimethylcyclopropyl)-4-(1H-imidazol-4-yl)-5-methylpyridine-3-carbonitrile

• ChemBase ID: 445648
• Molecular Formular: C15H17N5
• Molecular Mass: 267.32898
• Monoisotopic Mass: 267.14839557
• SMILES: c1(C2C(C2)(C)C)nc(c(c(c1C)c1nc[nH]c1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1c[nH]cn1)C)C1CC1(C)C
• InChI: InChI=1S/C15H17N5/c1-8-12(11-6-18-7-19-11)9(5-16)14(17)20-13(8)10-4-15(10,2)3/h6-7,10H,4H2,1-3H3,(H2,17,20)(H,18,19)
• InChIKey: PTAJFGZJRHCQHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(2,2-dimethylcyclopropyl)-4-(1H-imidazol-4-yl)-5-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(2,2-dimethylcyclopropyl)-4-(1H-imidazol-4-yl)-5-methylpyridine-3-carbonitrile
• Synonyms: 2-amino-6-(2,2-dimethylcyclopropyl)-4-(1H-imidazol-4-yl)-5-methylnicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.158256
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8676752
• LogD (pH = 7.4): 2.2923532
• Log P: 2.3034608
• Molar Refractivity: 78.4112 cm^3
• Polarizability: 30.344488 Å^3
• Polar Surface Area: 91.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.71
• LOG S: -4.58
• Polar Surface Area: 91.38 Å^2
• Rotatable Bonds: 2