N4,N4,5-trimethyl-N2-[1-(1-methyl-1H-imidazol-2-yl)butyl]pyrimidine-2,4-diamine

• ChemBase ID: 788209
• Molecular Formular: C15H24N6
• Molecular Mass: 288.39126
• Monoisotopic Mass: 288.2062448
• SMILES: n1c(c(cnc1NC(c1n(ccn1)C)CCC)C)N(C)C
• Canonical SMILES: CCCC(c1nccn1C)Nc1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C15H24N6/c1-6-7-12(14-16-8-9-21(14)5)18-15-17-10-11(2)13(19-15)20(3)4/h8-10,12H,6-7H2,1-5H3,(H,17,18,19)
• InChIKey: HUNFCZAHYUUXEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4,N4,5-trimethyl-N2-[1-(1-methyl-1H-imidazol-2-yl)butyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: N4,N4,5-trimethyl-N2-[1-(1-methylimidazol-2-yl)butyl]pyrimidine-2,4-diamine
• Synonyms: N~4~,N~4~,5-trimethyl-N~2~-[1-(1-methyl-1H-imidazol-2-yl)butyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.672363
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2474029
• LogD (pH = 7.4): 2.7378557
• Log P: 2.8559234
• Molar Refractivity: 88.0554 cm^3
• Polarizability: 31.7943 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.56
• LOG S: -3.49
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 6