4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[3-(propan-2-yloxy)propyl]pyrimidin-2-amine

• ChemBase ID: 835566
• Molecular Formular: C15H23N5O
• Molecular Mass: 289.37602
• Monoisotopic Mass: 289.19026038
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCCCOC(C)C
• Canonical SMILES: CC(OCCCNc1nccc(n1)c1cn(nc1C)C)C
• InChI: InChI=1S/C15H23N5O/c1-11(2)21-9-5-7-16-15-17-8-6-14(18-15)13-10-20(4)19-12(13)3/h6,8,10-11H,5,7,9H2,1-4H3,(H,16,17,18)
• InChIKey: HTFSFKAPMLPNJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[3-(propan-2-yloxy)propyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-(1,3-dimethylpyrazol-4-yl)-N-(3-isopropoxypropyl)pyrimidin-2-amine
• Synonyms: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(3-isopropoxypropyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.625511
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5774785
• LogD (pH = 7.4): 1.5799413
• Log P: 1.5799727
• Molar Refractivity: 96.1975 cm^3
• Polarizability: 32.706882 Å^3
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.94
• LOG S: -2.97
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 7