2-amino-6-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-(2-butyl-1H-imidazol-4-yl)pyridine-3-carbonitrile

• ChemBase ID: 658540
• Molecular Formular: C17H19N7S
• Molecular Mass: 353.44466
• Monoisotopic Mass: 353.14226464
• SMILES: c1(c2nc(c(c(c3nc([nH]c3)CCCC)c2)C#N)N)c(nc(s1)N)C
• Canonical SMILES: CCCCc1[nH]cc(n1)c1cc(nc(c1C#N)N)c1sc(nc1C)N
• InChI: InChI=1S/C17H19N7S/c1-3-4-5-14-21-8-13(23-14)10-6-12(24-16(19)11(10)7-18)15-9(2)22-17(20)25-15/h6,8H,3-5H2,1-2H3,(H2,19,24)(H2,20,22)(H,21,23)
• InChIKey: RZSNEEBHQRBSPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-(2-butyl-1H-imidazol-4-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-(2-butyl-1H-imidazol-4-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-6-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-(2-butyl-1H-imidazol-4-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.481748
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.8926772
• LogD (pH = 7.4): 2.6493936
• Log P: 2.6798134
• Molar Refractivity: 99.1471 cm^3
• Polarizability: 39.08725 Å^3
• Polar Surface Area: 130.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.19
• LOG S: -4.76
• Polar Surface Area: 130.29 Å^2
• Rotatable Bonds: 5