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

• ChemBase ID: 751270
• Molecular Formular: C15H18N6
• Molecular Mass: 282.34362
• Monoisotopic Mass: 282.15929461
• SMILES: c1(nc2c(n1C)cccc2)CCNc1nc(nc(c1)C)N
• Canonical SMILES: Cc1cc(NCCc2nc3c(n2C)cccc3)nc(n1)N
• InChI: InChI=1S/C15H18N6/c1-10-9-13(20-15(16)18-10)17-8-7-14-19-11-5-3-4-6-12(11)21(14)2/h3-6,9H,7-8H2,1-2H3,(H3,16,17,18,20)
• InChIKey: IPIBJTQFENUXOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.048473
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.741499
• LogD (pH = 7.4): 0.8327812
• Log P: 1.6427879
• Molar Refractivity: 84.9137 cm^3
• Polarizability: 31.854908 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.89
• LOG S: -3.01
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 4