N4-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-5-methylpyrimidine-2,4-diamine

• ChemBase ID: 450483
• Molecular Formular: C14H16N6O
• Molecular Mass: 284.31644
• Monoisotopic Mass: 284.13855916
• SMILES: n1c(c(cnc1N)C)NCc1nc2c([nH]1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNc1nc(N)ncc1C
• InChI: InChI=1S/C14H16N6O/c1-8-6-17-14(15)20-13(8)16-7-12-18-10-4-3-9(21-2)5-11(10)19-12/h3-6H,7H2,1-2H3,(H,18,19)(H3,15,16,17,20)
• InChIKey: IXXRUADWAUQSKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-5-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]-5-methylpyrimidine-2,4-diamine
• Synonyms: N~4~-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-5-methylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.416944
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.057027917
• LogD (pH = 7.4): 1.2181944
• Log P: 1.406479
• Molar Refractivity: 82.2305 cm^3
• Polarizability: 30.841904 Å^3
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.52
• LOG S: -1.95
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 4