2-amino-4-(2-aminopyrimidin-5-yl)-6-(6-methoxynaphthalen-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 340094
• Molecular Formular: C21H16N6O
• Molecular Mass: 368.39134
• Monoisotopic Mass: 368.13855916
• SMILES: c1(c(nc(cc1c1cnc(nc1)N)c1cc2c(cc(cc2)OC)cc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)N)c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C21H16N6O/c1-28-16-5-4-12-6-14(3-2-13(12)7-16)19-8-17(18(9-22)20(23)27-19)15-10-25-21(24)26-11-15/h2-8,10-11H,1H3,(H2,23,27)(H2,24,25,26)
• InChIKey: QSZRFUYFSPEXAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(2-aminopyrimidin-5-yl)-6-(6-methoxynaphthalen-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(2-aminopyrimidin-5-yl)-6-(6-methoxynaphthalen-2-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-(2-aminopyrimidin-5-yl)-6-(6-methoxy-2-naphthyl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.471447
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.8137481
• LogD (pH = 7.4): 2.8156333
• Log P: 2.8156574
• Molar Refractivity: 108.7611 cm^3
• Polarizability: 43.768436 Å^3
• Polar Surface Area: 123.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.53
• LOG S: -5.17
• Polar Surface Area: 123.73 Å^2
• Rotatable Bonds: 3