6-(aminomethyl)-N,2-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyrimidin-4-amine

• ChemBase ID: 567901
• Molecular Formular: C12H18N6
• Molecular Mass: 246.31152
• Monoisotopic Mass: 246.15929461
• SMILES: c1(nc(nc(c1)CN)C)N(Cc1n(ccn1)C)C
• Canonical SMILES: NCc1cc(nc(n1)C)N(Cc1nccn1C)C
• InChI: InChI=1S/C12H18N6/c1-9-15-10(7-13)6-11(16-9)18(3)8-12-14-4-5-17(12)2/h4-6H,7-8,13H2,1-3H3
• InChIKey: HUBNRUBOYGVLEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(aminomethyl)-N,2-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyrimidin-4-amine
• IUPAC Traditional name: 6-(aminomethyl)-N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]pyrimidin-4-amine
• Synonyms: 6-(aminomethyl)-N,2-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.701714
• LogD (pH = 7.4): -0.46560377
• Log P: 0.6466241
• Molar Refractivity: 71.8311 cm^3
• Polarizability: 26.655895 Å^3
• Polar Surface Area: 72.86 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: -0.91
• LOG S: -0.52
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 4