2-amino-4-[2-(propan-2-yl)pyrimidin-5-yl]-6-(pyridin-3-yl)pyridine-3-carbonitrile

• ChemBase ID: 649492
• Molecular Formular: C18H16N6
• Molecular Mass: 316.35984
• Monoisotopic Mass: 316.14364454
• SMILES: c1(c(nc(cc1c1cnc(nc1)C(C)C)c1cnccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)C(C)C)c1cccnc1
• InChI: InChI=1S/C18H16N6/c1-11(2)18-22-9-13(10-23-18)14-6-16(12-4-3-5-21-8-12)24-17(20)15(14)7-19/h3-6,8-11H,1-2H3,(H2,20,24)
• InChIKey: UQCIWKKQMLZJNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[2-(propan-2-yl)pyrimidin-5-yl]-6-(pyridin-3-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(2-isopropylpyrimidin-5-yl)-6-(pyridin-3-yl)pyridine-3-carbonitrile
• Synonyms: 6-amino-4-(2-isopropylpyrimidin-5-yl)-2,3'-bipyridine-5-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.134298
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6501036
• LogD (pH = 7.4): 2.672818
• Log P: 2.673117
• Molar Refractivity: 92.8702 cm^3
• Polarizability: 37.12324 Å^3
• Polar Surface Area: 101.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.14
• LOG S: -3.6
• Polar Surface Area: 101.37 Å^2
• Rotatable Bonds: 3