N-hexyl-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase ID: 626199
• Molecular Formular: C16H25N5
• Molecular Mass: 287.4032
• Monoisotopic Mass: 287.21099583
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCCCCCC
• Canonical SMILES: CCCCCCNc1nccc(n1)c1c(C)nn(c1C)C
• InChI: InChI=1S/C16H25N5/c1-5-6-7-8-10-17-16-18-11-9-14(19-16)15-12(2)20-21(4)13(15)3/h9,11H,5-8,10H2,1-4H3,(H,17,18,19)
• InChIKey: WORCABKBBWMVTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-hexyl-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-hexyl-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• Synonyms: N-hexyl-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.731624
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2026522
• LogD (pH = 7.4): 3.2061584
• Log P: 3.2062032
• Molar Refractivity: 99.3465 cm^3
• Polarizability: 33.792946 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.5
• LOG S: -4.28
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 11