N4-[(1-benzyl-1H-imidazol-2-yl)methyl]-N4,5,6-trimethylpyrimidine-2,4-diamine

• ChemBase ID: 822252
• Molecular Formular: C18H22N6
• Molecular Mass: 322.40748
• Monoisotopic Mass: 322.19059473
• SMILES: c1(nc(nc(c1C)C)N)N(Cc1n(ccn1)Cc1ccccc1)C
• Canonical SMILES: Nc1nc(N(Cc2nccn2Cc2ccccc2)C)c(c(n1)C)C
• InChI: InChI=1S/C18H22N6/c1-13-14(2)21-18(19)22-17(13)23(3)12-16-20-9-10-24(16)11-15-7-5-4-6-8-15/h4-10H,11-12H2,1-3H3,(H2,19,21,22)
• InChIKey: UIGXETTZVZINPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(1-benzyl-1H-imidazol-2-yl)methyl]-N4,5,6-trimethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[(1-benzylimidazol-2-yl)methyl]-N4,5,6-trimethylpyrimidine-2,4-diamine
• Synonyms: N~4~-[(1-benzyl-1H-imidazol-2-yl)methyl]-N~4~,5,6-trimethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.8002
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6151434
• LogD (pH = 7.4): 2.3581808
• Log P: 2.8742073
• Molar Refractivity: 98.1472 cm^3
• Polarizability: 35.78526 Å^3
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.78
• LOG S: -4.01
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 5