5,6-dimethyl-N-[4-(1H-pyrazol-1-yl)butan-2-yl]pyrimidin-4-amine

• ChemBase ID: 566710
• Molecular Formular: C13H19N5
• Molecular Mass: 245.32346
• Monoisotopic Mass: 245.16404563
• SMILES: c1(c(c(ncn1)C)C)NC(CCn1nccc1)C
• Canonical SMILES: CC(Nc1ncnc(c1C)C)CCn1cccn1
• InChI: InChI=1S/C13H19N5/c1-10(5-8-18-7-4-6-16-18)17-13-11(2)12(3)14-9-15-13/h4,6-7,9-10H,5,8H2,1-3H3,(H,14,15,17)
• InChIKey: DRDJICBERYVABC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.932827
• LogD (pH = 7.4): 1.4544407
• Log P: 1.4678783
• Molar Refractivity: 85.1389 cm^3
• Polarizability: 26.891092 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.09
• LOG S: -2.56
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5