2-[(5-{2-amino-3-cyano-5H,6H-benzo[h]quinolin-4-yl}pyrimidin-2-yl)amino]acetic acid

• ChemBase ID: 616299
• Molecular Formular: C20H16N6O2
• Molecular Mass: 372.38004
• Monoisotopic Mass: 372.13347378
• SMILES: c12nc(c(c(c1CCc1c2cccc1)c1cnc(nc1)NCC(=O)O)C#N)N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)NCC(=O)O)CCc1c2cccc1
• InChI: InChI=1S/C20H16N6O2/c21-7-15-17(12-8-23-20(24-9-12)25-10-16(27)28)14-6-5-11-3-1-2-4-13(11)18(14)26-19(15)22/h1-4,8-9H,5-6,10H2,(H2,22,26)(H,27,28)(H,23,24,25)
• InChIKey: NELAEZJJRBURME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-{2-amino-3-cyano-5H,6H-benzo[h]quinolin-4-yl}pyrimidin-2-yl)amino]acetic acid
• IUPAC Traditional name: [(5-{2-amino-3-cyano-5H,6H-benzo[h]quinolin-4-yl}pyrimidin-2-yl)amino]acetic acid
• Synonyms: {[5-(2-amino-3-cyano-5,6-dihydrobenzo[h]quinolin-4-yl)pyrimidin-2-yl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4226468
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -0.10944337
• LogD (pH = 7.4): -1.1441289
• Log P: 1.6718434
• Molar Refractivity: 105.7059 cm^3
• Polarizability: 40.642998 Å^3
• Polar Surface Area: 137.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 3.29
• LOG S: -5.71
• Polar Surface Area: 137.81 Å^2
• Rotatable Bonds: 4