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

• ChemBase ID: 602946
• Molecular Formular: C16H17N5O
• Molecular Mass: 295.33908
• Monoisotopic Mass: 295.14331019
• SMILES: n1(c2c(c3cnc(nc3)N)ccc(c2)OC)nc(cc1C)C
• Canonical SMILES: COc1ccc(c(c1)n1nc(cc1C)C)c1cnc(nc1)N
• InChI: InChI=1S/C16H17N5O/c1-10-6-11(2)21(20-10)15-7-13(22-3)4-5-14(15)12-8-18-16(17)19-9-12/h4-9H,1-3H3,(H2,17,18,19)
• InChIKey: DSGXEJCBEWLKHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.7056
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8030206
• LogD (pH = 7.4): 1.8058633
• Log P: 1.8058996
• Molar Refractivity: 87.071 cm^3
• Polarizability: 33.759327 Å^3
• Polar Surface Area: 78.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.51
• LOG S: -3.49
• Polar Surface Area: 78.85 Å^2
• Rotatable Bonds: 3