N-ethyl-2-[4-methoxy-2-(1H-pyrazol-1-yl)phenyl]pyrimidin-4-amine

• ChemBase ID: 479262
• Molecular Formular: C16H17N5O
• Molecular Mass: 295.33908
• Monoisotopic Mass: 295.14331019
• SMILES: c1(c2nc(ccn2)NCC)c(n2nccc2)cc(cc1)OC
• Canonical SMILES: CCNc1ccnc(n1)c1ccc(cc1n1cccn1)OC
• InChI: InChI=1S/C16H17N5O/c1-3-17-15-7-9-18-16(20-15)13-6-5-12(22-2)11-14(13)21-10-4-8-19-21/h4-11H,3H2,1-2H3,(H,17,18,20)
• InChIKey: CRVDZMFKOFFEGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-[4-methoxy-2-(1H-pyrazol-1-yl)phenyl]pyrimidin-4-amine
• IUPAC Traditional name: N-ethyl-2-[4-methoxy-2-(pyrazol-1-yl)phenyl]pyrimidin-4-amine
• Synonyms: N-ethyl-2-[4-methoxy-2-(1H-pyrazol-1-yl)phenyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4698563
• LogD (pH = 7.4): 2.7245522
• Log P: 2.7290528
• Molar Refractivity: 98.2142 cm^3
• Polarizability: 33.236797 Å^3
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.41
• LOG S: -3.41
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 5