N4-[(2-aminopyrimidin-5-yl)methyl]-N4,N6,N6-trimethylpyrimidine-4,6-diamine

• ChemBase ID: 460269
• Molecular Formular: C12H17N7
• Molecular Mass: 259.31028
• Monoisotopic Mass: 259.15454358
• SMILES: c1(cc(ncn1)N(C)C)N(Cc1cnc(nc1)N)C
• Canonical SMILES: Nc1ncc(cn1)CN(c1ncnc(c1)N(C)C)C
• InChI: InChI=1S/C12H17N7/c1-18(2)10-4-11(17-8-16-10)19(3)7-9-5-14-12(13)15-6-9/h4-6,8H,7H2,1-3H3,(H2,13,14,15)
• InChIKey: KRXRGVPJVLNVJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(2-aminopyrimidin-5-yl)methyl]-N4,N6,N6-trimethylpyrimidine-4,6-diamine
• IUPAC Traditional name: N4-[(2-aminopyrimidin-5-yl)methyl]-N4,N6,N6-trimethylpyrimidine-4,6-diamine
• Synonyms: N-[(2-aminopyrimidin-5-yl)methyl]-N,N',N'-trimethylpyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.580084
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.25677788
• LogD (pH = 7.4): 0.9729792
• Log P: 1.105561
• Molar Refractivity: 78.1298 cm^3
• Polarizability: 27.13199 Å^3
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.8
• LOG S: -1.78
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 4