2-{[5-(2-amino-3-cyano-6-phenylpyridin-4-yl)pyrimidin-2-yl]amino}acetic acid

• ChemBase ID: 670027
• Molecular Formular: C18H14N6O2
• Molecular Mass: 346.34276
• Monoisotopic Mass: 346.11782372
• SMILES: c1(c(nc(cc1c1cnc(nc1)NCC(=O)O)c1ccccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)NCC(=O)O)c1ccccc1
• InChI: InChI=1S/C18H14N6O2/c19-7-14-13(12-8-21-18(22-9-12)23-10-16(25)26)6-15(24-17(14)20)11-4-2-1-3-5-11/h1-6,8-9H,10H2,(H2,20,24)(H,25,26)(H,21,22,23)
• InChIKey: YDKNTHLDSIFGKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(2-amino-3-cyano-6-phenylpyridin-4-yl)pyrimidin-2-yl]amino}acetic acid
• IUPAC Traditional name: {[5-(2-amino-3-cyano-6-phenylpyridin-4-yl)pyrimidin-2-yl]amino}acetic acid
• Synonyms: {[5-(2-amino-3-cyano-6-phenylpyridin-4-yl)pyrimidin-2-yl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4468462
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -0.6196651
• LogD (pH = 7.4): -1.6995516
• Log P: 1.1481701
• Molar Refractivity: 97.4257 cm^3
• Polarizability: 37.846832 Å^3
• Polar Surface Area: 137.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.26
• LOG S: -3.52
• Polar Surface Area: 137.81 Å^2
• Rotatable Bonds: 5