ethyl 2-{[5-(2-amino-3-cyano-5,6,7,8-tetrahydroquinolin-4-yl)pyrimidin-2-yl]amino}acetate

• ChemBase ID: 684223
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: c1(c(nc2c(c1c1cnc(nc1)NCC(=O)OCC)CCCC2)N)C#N
• Canonical SMILES: CCOC(=O)CNc1ncc(cn1)c1c(C#N)c(N)nc2c1CCCC2
• InChI: InChI=1S/C18H20N6O2/c1-2-26-15(25)10-23-18-21-8-11(9-22-18)16-12-5-3-4-6-14(12)24-17(20)13(16)7-19/h8-9H,2-6,10H2,1H3,(H2,20,24)(H,21,22,23)
• InChIKey: SLOUQCIMOGBVMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[5-(2-amino-3-cyano-5,6,7,8-tetrahydroquinolin-4-yl)pyrimidin-2-yl]amino}acetate
• IUPAC Traditional name: ethyl 2-{[5-(2-amino-3-cyano-5,6,7,8-tetrahydroquinolin-4-yl)pyrimidin-2-yl]amino}acetate
• Synonyms: ethyl {[5-(2-amino-3-cyano-5,6,7,8-tetrahydroquinolin-4-yl)pyrimidin-2-yl]amino}acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.198116
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.550242
• LogD (pH = 7.4): 1.5592201
• Log P: 1.5593358
• Molar Refractivity: 99.2376 cm^3
• Polarizability: 37.32069 Å^3
• Polar Surface Area: 126.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.15
• LOG S: -4.72
• Polar Surface Area: 126.81 Å^2
• Rotatable Bonds: 6