N-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-(pyridin-2-yl)pyrimidin-2-amine

• ChemBase ID: 327904
• Molecular Formular: C20H20N6
• Molecular Mass: 344.413
• Monoisotopic Mass: 344.17494467
• SMILES: n1c2c([nH]c1CCNc1nc(c3ncccc3)ccn1)ccc(c2C)C
• Canonical SMILES: Cc1ccc2c(c1C)nc([nH]2)CCNc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C20H20N6/c1-13-6-7-17-19(14(13)2)26-18(24-17)9-12-23-20-22-11-8-16(25-20)15-5-3-4-10-21-15/h3-8,10-11H,9,12H2,1-2H3,(H,24,26)(H,22,23,25)
• InChIKey: NIHIJWIGFWYYPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-(pyridin-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-(pyridin-2-yl)pyrimidin-2-amine
• Synonyms: N-[2-(4,5-dimethyl-1H-benzimidazol-2-yl)ethyl]-4-(2-pyridinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.176017
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6788678
• LogD (pH = 7.4): 3.6610537
• Log P: 3.7503064
• Molar Refractivity: 102.7293 cm^3
• Polarizability: 40.84021 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.14
• LOG S: -4.73
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 5