N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]pyrimidin-2-amine

• ChemBase ID: 374289
• Molecular Formular: C13H19N5
• Molecular Mass: 245.32346
• Monoisotopic Mass: 245.16404563
• SMILES: n1n(c(c(c1C)CCNc1ncccn1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNc1ncccn1)C
• InChI: InChI=1S/C13H19N5/c1-4-18-11(3)12(10(2)17-18)6-9-16-13-14-7-5-8-15-13/h5,7-8H,4,6,9H2,1-3H3,(H,14,15,16)
• InChIKey: GJRFXQROCZWLSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]pyrimidin-2-amine
• IUPAC Traditional name: N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]pyrimidin-2-amine
• Synonyms: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.698062
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3240033
• LogD (pH = 7.4): 1.3299572
• Log P: 1.3300334
• Molar Refractivity: 85.6229 cm^3
• Polarizability: 26.811956 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: 1.45
• LOG S: -2.23
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5