6-(2-aminoethyl)-N,2-dimethyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]pyrimidin-4-amine

• ChemBase ID: 791982
• Molecular Formular: C15H24N6
• Molecular Mass: 288.39126
• Monoisotopic Mass: 288.2062448
• SMILES: c1(c(n(nc1C)C)C)CN(c1nc(nc(c1)CCN)C)C
• Canonical SMILES: NCCc1nc(C)nc(c1)N(Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C15H24N6/c1-10-14(11(2)21(5)19-10)9-20(4)15-8-13(6-7-16)17-12(3)18-15/h8H,6-7,9,16H2,1-5H3
• InChIKey: HFSHWXVHWKHVAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-aminoethyl)-N,2-dimethyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]pyrimidin-4-amine
• IUPAC Traditional name: 6-(2-aminoethyl)-N,2-dimethyl-N-[(trimethylpyrazol-4-yl)methyl]pyrimidin-4-amine
• Synonyms: 6-(2-aminoethyl)-N,2-dimethyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0574248
• LogD (pH = 7.4): -0.8482734
• Log P: 1.2913376
• Molar Refractivity: 97.9966 cm^3
• Polarizability: 31.935715 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: 4
• H Donor: 1
• Log P: 0.86
• LOG S: -1.03
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 5