N-[(2-aminopyridin-3-yl)methyl]-2,5,6-trimethylpyrimidin-4-amine

• ChemBase ID: 392982
• Molecular Formular: C13H17N5
• Molecular Mass: 243.30758
• Monoisotopic Mass: 243.14839557
• SMILES: c1(nc(nc(c1C)C)C)NCc1c(nccc1)N
• Canonical SMILES: Cc1nc(NCc2cccnc2N)c(c(n1)C)C
• InChI: InChI=1S/C13H17N5/c1-8-9(2)17-10(3)18-13(8)16-7-11-5-4-6-15-12(11)14/h4-6H,7H2,1-3H3,(H2,14,15)(H,16,17,18)
• InChIKey: KKXQVHWLDLFZAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-aminopyridin-3-yl)methyl]-2,5,6-trimethylpyrimidin-4-amine
• IUPAC Traditional name: N-[(2-aminopyridin-3-yl)methyl]-2,5,6-trimethylpyrimidin-4-amine
• Synonyms: N-[(2-aminopyridin-3-yl)methyl]-2,5,6-trimethylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.305277
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5718492
• LogD (pH = 7.4): 1.6092167
• Log P: 1.7759813
• Molar Refractivity: 74.9563 cm^3
• Polarizability: 26.640392 Å^3
• Polar Surface Area: 76.72 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: 1.68
• LOG S: -1.96
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 3