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

• ChemBase ID: 844365
• Molecular Formular: C17H17N7S
• Molecular Mass: 351.42878
• Monoisotopic Mass: 351.12661458
• SMILES: c1(c2c(c(nc(c3nc(sc3C)N)c2)N)C#N)c(n(nc1)C)C1CC1
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1C1CC1)C)c1nc(sc1C)N
• InChI: InChI=1S/C17H17N7S/c1-8-14(23-17(20)25-8)13-5-10(11(6-18)16(19)22-13)12-7-21-24(2)15(12)9-3-4-9/h5,7,9H,3-4H2,1-2H3,(H2,19,22)(H2,20,23)
• InChIKey: ZCAUGSCLIUWIEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.475895
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.6542094
• LogD (pH = 7.4): 2.654517
• Log P: 2.6545208
• Molar Refractivity: 109.8499 cm^3
• Polarizability: 38.267628 Å^3
• Polar Surface Area: 119.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.45
• LOG S: -4.12
• Polar Surface Area: 119.43 Å^2
• Rotatable Bonds: 3