N-[4-(1H-pyrazol-1-yl)butan-2-yl]-4-(pyridin-2-yl)pyrimidin-2-amine

• ChemBase ID: 583454
• Molecular Formular: C16H18N6
• Molecular Mass: 294.35432
• Monoisotopic Mass: 294.15929461
• SMILES: c1(nc(c2ncccc2)ccn1)NC(CCn1nccc1)C
• Canonical SMILES: CC(Nc1nccc(n1)c1ccccn1)CCn1cccn1
• InChI: InChI=1S/C16H18N6/c1-13(7-12-22-11-4-9-19-22)20-16-18-10-6-15(21-16)14-5-2-3-8-17-14/h2-6,8-11,13H,7,12H2,1H3,(H,18,20,21)
• InChIKey: FIKRLCRITCWOIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1H-pyrazol-1-yl)butan-2-yl]-4-(pyridin-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[4-(pyrazol-1-yl)butan-2-yl]-4-(pyridin-2-yl)pyrimidin-2-amine
• Synonyms: N-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-4-(2-pyridinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.089228
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1062706
• LogD (pH = 7.4): 2.1086385
• Log P: 2.1086688
• Molar Refractivity: 97.374 cm^3
• Polarizability: 33.43455 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.45
• LOG S: -3.21
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 6