2-amino-6-(6-chloro-1H-1,3-benzodiazol-2-yl)-4-(1,5-dimethyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase ID: 446065
• Molecular Formular: C18H14ClN7
• Molecular Mass: 363.80366
• Monoisotopic Mass: 363.09992116
• SMILES: c1(c2c(c(nc(c3nc4c([nH]3)cc(cc4)Cl)c2)N)C#N)c(n(nc1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1C)C)c1nc2c([nH]1)cc(cc2)Cl
• InChI: InChI=1S/C18H14ClN7/c1-9-13(8-22-26(9)2)11-6-16(23-17(21)12(11)7-20)18-24-14-4-3-10(19)5-15(14)25-18/h3-6,8H,1-2H3,(H2,21,23)(H,24,25)
• InChIKey: HHASFCFBCJECLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(6-chloro-1H-1,3-benzodiazol-2-yl)-4-(1,5-dimethyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(5-chloro-3H-1,3-benzodiazol-2-yl)-4-(1,5-dimethylpyrazol-4-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-6-(6-chloro-1H-benzimidazol-2-yl)-4-(1,5-dimethyl-1H-pyrazol-4-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.067782
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9524155
• LogD (pH = 7.4): 2.9519491
• Log P: 2.9527714
• Molar Refractivity: 122.2708 cm^3
• Polarizability: 40.156696 Å^3
• Polar Surface Area: 109.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.15
• LOG S: -5.66
• Polar Surface Area: 109.2 Å^2
• Rotatable Bonds: 2