4-amino-2-{4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}pyrimidine-5-carbonitrile

• ChemBase ID: 391197
• Molecular Formular: C19H19N7S
• Molecular Mass: 377.46606
• Monoisotopic Mass: 377.14226464
• SMILES: n1c(N2CCN(Cc3nc(sc3)c3ccccc3)CC2)ncc(c1N)C#N
• Canonical SMILES: N#Cc1cnc(nc1N)N1CCN(CC1)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C19H19N7S/c20-10-15-11-22-19(24-17(15)21)26-8-6-25(7-9-26)12-16-13-27-18(23-16)14-4-2-1-3-5-14/h1-5,11,13H,6-9,12H2,(H2,21,22,24)
• InChIKey: LSNXSRVKOLVNIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-{4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}pyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-amino-2-{4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}pyrimidine-5-carbonitrile
• Synonyms: 4-amino-2-{4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}pyrimidine-5-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.592726
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.1118941
• LogD (pH = 7.4): 2.7744167
• Log P: 2.7948208
• Molar Refractivity: 118.2829 cm^3
• Polarizability: 40.297974 Å^3
• Polar Surface Area: 94.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.57
• LOG S: -2.55
• Polar Surface Area: 94.96 Å^2
• Rotatable Bonds: 4