3-[4-(4-methylphenyl)-2-[(pyrimidin-4-ylmethyl)amino]pyrimidin-5-yl]benzonitrile

• ChemBase ID: 522754
• Molecular Formular: C23H18N6
• Molecular Mass: 378.42922
• Monoisotopic Mass: 378.15929461
• SMILES: c1(c(nc(nc1)NCc1ncncc1)c1ccc(cc1)C)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)c1cnc(nc1c1ccc(cc1)C)NCc1ccncn1
• InChI: InChI=1S/C23H18N6/c1-16-5-7-18(8-6-16)22-21(19-4-2-3-17(11-19)12-24)14-27-23(29-22)26-13-20-9-10-25-15-28-20/h2-11,14-15H,13H2,1H3,(H,26,27,29)
• InChIKey: IONHZRWJYZPOHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-methylphenyl)-2-[(pyrimidin-4-ylmethyl)amino]pyrimidin-5-yl]benzonitrile
• IUPAC Traditional name: 3-[4-(4-methylphenyl)-2-[(pyrimidin-4-ylmethyl)amino]pyrimidin-5-yl]benzonitrile
• Synonyms: 3-{4-(4-methylphenyl)-2-[(pyrimidin-4-ylmethyl)amino]pyrimidin-5-yl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.058588
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.1277914
• LogD (pH = 7.4): 4.1334796
• Log P: 4.133553
• Molar Refractivity: 114.28 cm^3
• Polarizability: 44.900097 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.83
• LOG S: -4.64
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 5