N2-[(4,6-dimethylpyridin-3-yl)methyl]-N4-methylpyrimidine-2,4-diamine

• ChemBase ID: 622308
• Molecular Formular: C13H17N5
• Molecular Mass: 243.30758
• Monoisotopic Mass: 243.14839557
• SMILES: n1c(nccc1NC)NCc1c(cc(nc1)C)C
• Canonical SMILES: CNc1ccnc(n1)NCc1cnc(cc1C)C
• InChI: InChI=1S/C13H17N5/c1-9-6-10(2)16-7-11(9)8-17-13-15-5-4-12(14-3)18-13/h4-7H,8H2,1-3H3,(H2,14,15,17,18)
• InChIKey: RBADRZAGRAQGEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-[(4,6-dimethylpyridin-3-yl)methyl]-N4-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: N2-[(4,6-dimethylpyridin-3-yl)methyl]-N4-methylpyrimidine-2,4-diamine
• Synonyms: N~2~-[(4,6-dimethylpyridin-3-yl)methyl]-N~4~-methylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.759702
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.65819097
• LogD (pH = 7.4): 1.1771518
• Log P: 1.4201275
• Molar Refractivity: 75.4578 cm^3
• Polarizability: 26.71556 Å^3
• Polar Surface Area: 62.73 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: 2.21
• LOG S: -1.56
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 4