N4,5,6-trimethyl-N4-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrimidine-2,4-diamine

• ChemBase ID: 674039
• Molecular Formular: C16H20N6
• Molecular Mass: 296.3702
• Monoisotopic Mass: 296.17494467
• SMILES: c1(nc(nc(c1C)C)N)N(Cc1nc2c([nH]1)c(ccc2)C)C
• Canonical SMILES: Nc1nc(C)c(c(n1)N(Cc1[nH]c2c(n1)cccc2C)C)C
• InChI: InChI=1S/C16H20N6/c1-9-6-5-7-12-14(9)20-13(19-12)8-22(4)15-10(2)11(3)18-16(17)21-15/h5-7H,8H2,1-4H3,(H,19,20)(H2,17,18,21)
• InChIKey: NQRYXFFBCSVPND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4,5,6-trimethyl-N4-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: N4,5,6-trimethyl-N4-[(4-methyl-3H-1,3-benzodiazol-2-yl)methyl]pyrimidine-2,4-diamine
• Synonyms: N~4~,5,6-trimethyl-N~4~-[(7-methyl-1H-benzimidazol-2-yl)methyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.855047
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.74696565
• LogD (pH = 7.4): 2.3358562
• Log P: 2.8442075
• Molar Refractivity: 89.6348 cm^3
• Polarizability: 33.701977 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.06
• LOG S: -3.37
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 3