4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(3-propoxypropyl)pyrimidin-2-amine

• ChemBase ID: 643384
• Molecular Formular: C15H23N5O
• Molecular Mass: 289.37602
• Monoisotopic Mass: 289.19026038
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCCCOCCC
• Canonical SMILES: CCCOCCCNc1nccc(n1)c1cn(nc1C)C
• InChI: InChI=1S/C15H23N5O/c1-4-9-21-10-5-7-16-15-17-8-6-14(18-15)13-11-20(3)19-12(13)2/h6,8,11H,4-5,7,9-10H2,1-3H3,(H,16,17,18)
• InChIKey: LQGXOHGTOKPDNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(3-propoxypropyl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(1,3-dimethylpyrazol-4-yl)-N-(3-propoxypropyl)pyrimidin-2-amine
• Synonyms: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(3-propoxypropyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.625523
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6834259
• LogD (pH = 7.4): 1.6858886
• Log P: 1.6859201
• Molar Refractivity: 96.3027 cm^3
• Polarizability: 32.706882 Å^3
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.16
• LOG S: -3.15
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 8