ethyl 2-({5-[2-amino-3-cyano-6-(1H-pyrrol-2-yl)pyridin-4-yl]pyrimidin-2-yl}amino)acetate

• ChemBase ID: 715672
• Molecular Formular: C18H17N7O2
• Molecular Mass: 363.37328
• Monoisotopic Mass: 363.14437282
• SMILES: c1(c(nc(cc1c1cnc(nc1)NCC(=O)OCC)c1[nH]ccc1)N)C#N
• Canonical SMILES: CCOC(=O)CNc1ncc(cn1)c1cc(nc(c1C#N)N)c1ccc[nH]1
• InChI: InChI=1S/C18H17N7O2/c1-2-27-16(26)10-24-18-22-8-11(9-23-18)12-6-15(14-4-3-5-21-14)25-17(20)13(12)7-19/h3-6,8-9,21H,2,10H2,1H3,(H2,20,25)(H,22,23,24)
• InChIKey: CFJVTWSOXBOVIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-({5-[2-amino-3-cyano-6-(1H-pyrrol-2-yl)pyridin-4-yl]pyrimidin-2-yl}amino)acetate
• IUPAC Traditional name: ethyl 2-({5-[2-amino-3-cyano-6-(1H-pyrrol-2-yl)pyridin-4-yl]pyrimidin-2-yl}amino)acetate
• Synonyms: ethyl ({5-[2-amino-3-cyano-6-(1H-pyrrol-2-yl)pyridin-4-yl]pyrimidin-2-yl}amino)acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.353298
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.2659259
• LogD (pH = 7.4): 1.266124
• Log P: 1.2661265
• Molar Refractivity: 101.5797 cm^3
• Polarizability: 39.48178 Å^3
• Polar Surface Area: 142.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.94
• LOG S: -3.77
• Polar Surface Area: 142.6 Å^2
• Rotatable Bonds: 7