5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-N-[3-(1H-pyrazol-1-yl)propyl]pyrimidin-2-amine

• ChemBase ID: 563786
• Molecular Formular: C15H19N7
• Molecular Mass: 297.35826
• Monoisotopic Mass: 297.17019364
• SMILES: c1(c2nc(ncc2C)NCCCn2nccc2)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1nc(NCCCn2cccn2)ncc1C
• InChI: InChI=1S/C15H19N7/c1-12-9-17-15(16-5-3-7-22-8-4-6-18-22)20-14(12)13-10-19-21(2)11-13/h4,6,8-11H,3,5,7H2,1-2H3,(H,16,17,20)
• InChIKey: STCBRZPMBFWUSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-N-[3-(1H-pyrazol-1-yl)propyl]pyrimidin-2-amine
• IUPAC Traditional name: 5-methyl-4-(1-methylpyrazol-4-yl)-N-[3-(pyrazol-1-yl)propyl]pyrimidin-2-amine
• Synonyms: 5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-N-[3-(1H-pyrazol-1-yl)propyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.398283
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.463457
• LogD (pH = 7.4): 1.4651755
• Log P: 1.4651974
• Molar Refractivity: 109.4287 cm^3
• Polarizability: 32.81336 Å^3
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.61
• LOG S: -2.75
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 6