2-amino-4-(1H-indol-3-yl)-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase ID: 694497
• Molecular Formular: C19H16N6
• Molecular Mass: 328.37054
• Monoisotopic Mass: 328.14364454
• SMILES: c1(c2c(c(nc(c3cn(nc3)C)c2C)N)C#N)c[nH]c2c1cccc2
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1c[nH]c2c1cccc2)C)c1cnn(c1)C
• InChI: InChI=1S/C19H16N6/c1-11-17(15-9-22-16-6-4-3-5-13(15)16)14(7-20)19(21)24-18(11)12-8-23-25(2)10-12/h3-6,8-10,22H,1-2H3,(H2,21,24)
• InChIKey: ZXJMJUGXHGPEGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(1H-indol-3-yl)-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(1H-indol-3-yl)-5-methyl-6-(1-methylpyrazol-4-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-(1H-indol-3-yl)-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): 3.0972612
• LogD (pH = 7.4): 3.097542
• Log P: 3.0975456
• Molar Refractivity: 109.5681 cm^3
• Polarizability: 39.970947 Å^3
• Polar Surface Area: 96.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 15.489975
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 2
• Log P: 3.16
• LOG S: -4.56
• Polar Surface Area: 96.31 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3