4,6-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]pyrimidin-2-amine

• ChemBase ID: 781295
• Molecular Formular: C12H15N5
• Molecular Mass: 229.281
• Monoisotopic Mass: 229.13274551
• SMILES: c1(nc(cc(n1)C)C)NCc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CNc1nc(C)cc(n1)C
• InChI: InChI=1S/C12H15N5/c1-8-4-9(2)17-12(16-8)15-7-11-6-13-10(3)5-14-11/h4-6H,7H2,1-3H3,(H,15,16,17)
• InChIKey: AKIKMPKPNAYETM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]pyrimidin-2-amine
• IUPAC Traditional name: 4,6-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]pyrimidin-2-amine
• Synonyms: 4,6-dimethyl-N-[(5-methyl-2-pyrazinyl)methyl]-2-pyrimidinamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 0.99
• LOG S: -1.72
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4

JChem

• LogD (pH = 5.5): -0.18621874
• LogD (pH = 7.4): -0.036290076
• Log P: -0.033989735
• Molar Refractivity: 66.4132 cm^3
• Polarizability: 24.612541 Å^3
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.177804
• H Acceptors: 5
• H Donor: 1