N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N,4,6-trimethylpyrimidin-2-amine

• ChemBase ID: 365701
• Molecular Formular: C16H25N5
• Molecular Mass: 287.4032
• Monoisotopic Mass: 287.21099583
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(c1nc(cc(n1)C)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N(Cc1c(C)nn(c1C)C(C)C)C
• InChI: InChI=1S/C16H25N5/c1-10(2)21-14(6)15(13(5)19-21)9-20(7)16-17-11(3)8-12(4)18-16/h8,10H,9H2,1-7H3
• InChIKey: VCVVQGRCMFCAIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N,4,6-trimethylpyrimidin-2-amine
• IUPAC Traditional name: N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-N,4,6-trimethylpyrimidin-2-amine
• Synonyms: N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,4,6-trimethylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.239995
• LogD (pH = 7.4): 2.3542843
• Log P: 2.3559532
• Molar Refractivity: 98.7045 cm^3
• Polarizability: 32.253258 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: 2.75
• LOG S: -3.65
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4