3-(5-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)benzonitrile

• ChemBase ID: 610313
• Molecular Formular: C21H22N6
• Molecular Mass: 358.43958
• Monoisotopic Mass: 358.19059473
• SMILES: c12C(N(Cc3cnc(nc3)C(C)C)CCc1[nH]cn2)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)C1N(CCc2c1nc[nH]2)Cc1cnc(nc1)C(C)C
• InChI: InChI=1S/C21H22N6/c1-14(2)21-23-10-16(11-24-21)12-27-7-6-18-19(26-13-25-18)20(27)17-5-3-4-15(8-17)9-22/h3-5,8,10-11,13-14,20H,6-7,12H2,1-2H3,(H,25,26)
• InChIKey: UABROUWTEPCJPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)benzonitrile
• IUPAC Traditional name: 3-{5-[(2-isopropylpyrimidin-5-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}benzonitrile
• Synonyms: 3-{5-[(2-isopropylpyrimidin-5-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.938946
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8444597
• LogD (pH = 7.4): 2.7735503
• Log P: 2.8319335
• Molar Refractivity: 105.513 cm^3
• Polarizability: 39.89466 Å^3
• Polar Surface Area: 81.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.48
• LOG S: -2.49
• Polar Surface Area: 81.49 Å^2
• Rotatable Bonds: 4