4-cyclobutyl-6-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]pyrimidin-2-amine

• ChemBase ID: 569072
• Molecular Formular: C14H19N5
• Molecular Mass: 257.33416
• Monoisotopic Mass: 257.16404563
• SMILES: c1(nc(cc(n1)C)C1CCC1)NCCn1nccc1
• Canonical SMILES: Cc1nc(NCCn2cccn2)nc(c1)C1CCC1
• InChI: InChI=1S/C14H19N5/c1-11-10-13(12-4-2-5-12)18-14(17-11)15-7-9-19-8-3-6-16-19/h3,6,8,10,12H,2,4-5,7,9H2,1H3,(H,15,17,18)
• InChIKey: AUZRUWFVNBKCFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclobutyl-6-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-cyclobutyl-6-methyl-N-[2-(pyrazol-1-yl)ethyl]pyrimidin-2-amine
• Synonyms: 4-cyclobutyl-6-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.298376
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8317523
• LogD (pH = 7.4): 1.9167838
• Log P: 1.9179858
• Molar Refractivity: 87.0377 cm^3
• Polarizability: 28.00631 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: 2.33
• LOG S: -3.07
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5