N2,N2,5,6-tetramethyl-N4-[(3-methylpyridin-2-yl)methyl]pyrimidine-2,4-diamine

• ChemBase ID: 614517
• Molecular Formular: C15H21N5
• Molecular Mass: 271.36074
• Monoisotopic Mass: 271.1796957
• SMILES: n1c(nc(c(c1NCc1ncccc1C)C)C)N(C)C
• Canonical SMILES: CN(c1nc(NCc2ncccc2C)c(c(n1)C)C)C
• InChI: InChI=1S/C15H21N5/c1-10-7-6-8-16-13(10)9-17-14-11(2)12(3)18-15(19-14)20(4)5/h6-8H,9H2,1-5H3,(H,17,18,19)
• InChIKey: ARRAJULMFKQTEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2,N2,5,6-tetramethyl-N4-[(3-methylpyridin-2-yl)methyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: N2,N2,5,6-tetramethyl-N4-[(3-methylpyridin-2-yl)methyl]pyrimidine-2,4-diamine
• Synonyms: N~2~,N~2~,5,6-tetramethyl-N~4~-[(3-methyl-2-pyridinyl)methyl]-2,4-pyrimidinediamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.750477
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.94715554
• LogD (pH = 7.4): 2.2809849
• Log P: 2.6502864
• Molar Refractivity: 84.2116 cm^3
• Polarizability: 30.322388 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.75
• LOG S: -2.23
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 4