2-[(5-{2-amino-3-cyano-5H-chromeno[4,3-b]pyridin-4-yl}pyrimidin-2-yl)amino]acetic acid

• ChemBase ID: 747559
• Molecular Formular: C19H14N6O3
• Molecular Mass: 374.35286
• Monoisotopic Mass: 374.11273834
• SMILES: c12c(c(c(c(n1)N)C#N)c1cnc(nc1)NCC(=O)O)COc1c2cccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)NCC(=O)O)COc1c2cccc1
• InChI: InChI=1S/C19H14N6O3/c20-5-12-16(10-6-22-19(23-7-10)24-8-15(26)27)13-9-28-14-4-2-1-3-11(14)17(13)25-18(12)21/h1-4,6-7H,8-9H2,(H2,21,25)(H,26,27)(H,22,23,24)
• InChIKey: LUFGHBNUMRJDBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-{2-amino-3-cyano-5H-chromeno[4,3-b]pyridin-4-yl}pyrimidin-2-yl)amino]acetic acid
• IUPAC Traditional name: [(5-{2-amino-3-cyano-5H-chromeno[4,3-b]pyridin-4-yl}pyrimidin-2-yl)amino]acetic acid
• Synonyms: {[5-(2-amino-3-cyano-5H-chromeno[4,3-b]pyridin-4-yl)pyrimidin-2-yl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4108331
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): -1.1239318
• LogD (pH = 7.4): -2.1196923
• Log P: 0.79463905
• Molar Refractivity: 102.4435 cm^3
• Polarizability: 39.63497 Å^3
• Polar Surface Area: 147.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 2.14
• LOG S: -4.74
• Polar Surface Area: 147.04 Å^2
• Rotatable Bonds: 4