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

• ChemBase ID: 470014
• Molecular Formular: C18H16N6
• Molecular Mass: 316.35984
• Monoisotopic Mass: 316.14364454
• SMILES: c1(c(nc(cc1c1cnc(nc1)N)c1cc(c(cc1)C)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)N)c1ccc(c(c1)C)C
• InChI: InChI=1S/C18H16N6/c1-10-3-4-12(5-11(10)2)16-6-14(15(7-19)17(20)24-16)13-8-22-18(21)23-9-13/h3-6,8-9H,1-2H3,(H2,20,24)(H2,21,22,23)
• InChIKey: CQZHQKRUKYIAFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.471539
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.0086515
• LogD (pH = 7.4): 3.010669
• Log P: 3.0106947
• Molar Refractivity: 95.9301 cm^3
• Polarizability: 37.23757 Å^3
• Polar Surface Area: 114.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.31
• LOG S: -4.6
• Polar Surface Area: 114.5 Å^2
• Rotatable Bonds: 2