N-butyl-4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase ID: 825242
• Molecular Formular: C15H23N5
• Molecular Mass: 273.37662
• Monoisotopic Mass: 273.19534576
• SMILES: c1(c(n(nc1)CCC)C)c1nc(ncc1)NCCCC
• Canonical SMILES: CCCCNc1nccc(n1)c1cnn(c1C)CCC
• InChI: InChI=1S/C15H23N5/c1-4-6-8-16-15-17-9-7-14(19-15)13-11-18-20(10-5-2)12(13)3/h7,9,11H,4-6,8,10H2,1-3H3,(H,16,17,19)
• InChIKey: IGQYYMOHNCBEIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-butyl-4-(5-methyl-1-propylpyrazol-4-yl)pyrimidin-2-amine
• Synonyms: N-butyl-4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.738568
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0621583
• LogD (pH = 7.4): 3.0649898
• Log P: 3.065026
• Molar Refractivity: 94.8256 cm^3
• Polarizability: 32.029354 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: 3.53
• LOG S: -4.21
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 10