N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methylpyrimidin-4-amine

• ChemBase ID: 398789
• Molecular Formular: C14H21N5
• Molecular Mass: 259.35004
• Monoisotopic Mass: 259.1796957
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(c1ncncc1)C
• Canonical SMILES: CN(c1ccncn1)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C14H21N5/c1-10(2)19-12(4)13(11(3)17-19)8-18(5)14-6-7-15-9-16-14/h6-7,9-10H,8H2,1-5H3
• InChIKey: VDLSBWRRKYUTHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methylpyrimidin-4-amine
• IUPAC Traditional name: N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylpyrimidin-4-amine
• Synonyms: N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8181949
• LogD (pH = 7.4): 2.0058372
• Log P: 2.0088844
• Molar Refractivity: 89.889 cm^3
• Polarizability: 28.722034 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.22
• LOG S: -2.92
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4