2-amino-6-(2-amino-5-methyl-1,3-thiazol-4-yl)-4-[5-(2-methylpropyl)-1H-pyrazol-3-yl]pyridine-3-carbonitrile

• ChemBase ID: 545193
• Molecular Formular: C17H19N7S
• Molecular Mass: 353.44466
• Monoisotopic Mass: 353.14226464
• SMILES: c1(nc(sc1C)N)c1nc(c(c(c2n[nH]c(c2)CC(C)C)c1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1n[nH]c(c1)CC(C)C)c1nc(sc1C)N
• InChI: InChI=1S/C17H19N7S/c1-8(2)4-10-5-13(24-23-10)11-6-14(21-16(19)12(11)7-18)15-9(3)25-17(20)22-15/h5-6,8H,4H2,1-3H3,(H2,19,21)(H2,20,22)(H,23,24)
• InChIKey: OPSNFSMZWAPLHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(2-amino-5-methyl-1,3-thiazol-4-yl)-4-[5-(2-methylpropyl)-1H-pyrazol-3-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(2-amino-5-methyl-1,3-thiazol-4-yl)-4-[5-(2-methylpropyl)-1H-pyrazol-3-yl]pyridine-3-carbonitrile
• Synonyms: 2-amino-6-(2-amino-5-methyl-1,3-thiazol-4-yl)-4-(5-isobutyl-1H-pyrazol-3-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4785385
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.746683
• LogD (pH = 7.4): 3.7470315
• Log P: 3.747036
• Molar Refractivity: 100.7421 cm^3
• Polarizability: 39.081173 Å^3
• Polar Surface Area: 130.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.37
• LOG S: -4.91
• Polar Surface Area: 130.29 Å^2
• Rotatable Bonds: 4