2-amino-4-[2-(benzylamino)pyrimidin-5-yl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 717858
• Molecular Formular: C21H17N7
• Molecular Mass: 367.40658
• Monoisotopic Mass: 367.15454358
• SMILES: c1(c(nc(cc1c1cnc(nc1)NCc1ccccc1)c1[nH]ccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)NCc1ccccc1)c1ccc[nH]1
• InChI: InChI=1S/C21H17N7/c22-10-17-16(9-19(28-20(17)23)18-7-4-8-24-18)15-12-26-21(27-13-15)25-11-14-5-2-1-3-6-14/h1-9,12-13,24H,11H2,(H2,23,28)(H,25,26,27)
• InChIKey: BIPATGBNHGFTAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[2-(benzylamino)pyrimidin-5-yl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[2-(benzylamino)pyrimidin-5-yl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-[2-(benzylamino)pyrimidin-5-yl]-6-(1H-pyrrol-2-yl)nicotinonitrile

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.77
• Polar Surface Area: 116.3 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 3
• Log P: 3.08

JChem

• Molar Refractivity: 110.59 cm^3
• Polarizability: 42.848118 Å^3
• Polar Surface Area: 116.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.491036
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.0088096
• LogD (pH = 7.4): 3.0099003
• Log P: 3.0099144